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C29H34Cl2N6O3S2CAS 570406-98-3649.65 g/mol

Open in Covalent MOL file
NNNSNHONNOOHClSCl
AmideAryl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C29H34Cl2N6O3S2
Molar mass
649.65 g/mol
Exact mass
648.1511 Da
logP
6.58Crippen estimate
Polar surface area
101.9 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
570406-98-3
SMILES
C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl
InChIKey
OFZJKCQENFPZBH-UHFFFAOYSA-N
InChI
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.96 (d, J = 1.8 Hz, 1H), 8.14 (d, J = 1.8 Hz, 1H), 7.56 (d, J = 1.0 Hz, 1H), 7.52 (d, J = 1.0 Hz, 1H), 7.40 (br s, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.15 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 2.68 (quint, J = 7.0 Hz, 1H), 2.60 (quint, J = 7.0 Hz, 1H), 2.00 (q, J = 7.0 Hz, 4H), 1.60 (q, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 4H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 183.0, 175.9, 166.8, 164.4, 147.5, 141.2, 141.2, 139.6, 135.8, 134.2, 126.4, 126.3, 118.0, 114.6, 68.9, 52.5, 50.0, 49.7, 40.3, 32.9, 27.9, 26.9, 25.4.
[M + H]+
[M + H]+ Calcd for C29H35Cl2N6O3S2 649.1584
[M + Na]+
[M + Na]+ Calcd for C29H34Cl2N6NaO3S2 671.1403
[M − H]−
[M − H]− Calcd for C29H33Cl2N6O3S2 647.1438
Elemental analysis
Anal. Calcd for C29H34Cl2N6O3S2: C, 53.62; H, 5.28; N, 12.94; S, 9.87.

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Names and synonyms

8 names
  • 4-Piperidinecarboxylic acid, 1-[3-chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-
  • 1-[3-Chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-4-piperidinecarboxylic acid
  • 1-[3-Chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl]-2-pyridyl]piperidine-4-carboxylic acid
  • 1-(3-Chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl]pyridin-2-yl)piperidine-4-carboxylic acid
  • AKR 501
  • AS 1670542
  • E 5501
  • Doptelet

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Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Avatrombopag maleate677007-74-8Salt

Similar compounds

5,6-Dichloro-N-(4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl)nicotinamide570403-04-276 % similar 4-(4-Chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolamine570407-42-051 % similar 5-Chloro-6-(4-(ethoxycarbonyl)-1-piperidinyl)-3-pyridinecarboxylic acid931395-73-236 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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