1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride

C29H34BrCl3N6O3S2 — CID 175675191

About 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride

1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 175675191) has the molecular formula C29H34BrCl3N6O3S2 and a molecular weight of 765.03 g/mol. Its IUPAC name is 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 175675191
• Molecular Formula: C29H34BrCl3N6O3S2
• Molecular Weight: 765.03 g/mol
• Exact Mass: 762.04
• IUPAC Name: 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(Nc1nc(-c2cc(Cl)c(Br)s2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C29H33BrCl2N6O3S2.ClH/c30-24-20(31)15-22(42-24)23-27(38-12-10-36(11-13-38)19-4-2-1-3-5-19)43-29(34-23)35-26(39)18-14-21(32)25(33-16-18)37-8-6-17(7-9-37)28(40)41;/h14-17,19H,1-13H2,(H,40,41)(H,34,35,39);1H
• InChIKey: WEXKDDVDIIRRMK-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.03
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride (CID 175675191) is 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(Nc1nc(-c2cc(Cl)c(Br)s2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.

What is the InChIKey of 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride?

The InChIKey is WEXKDDVDIIRRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrCl2N6O3S2.ClH/c30-24-20(31)15-22(42-24)23-27(38-12-10-36(11-13-38)19-4-2-1-3-5-19)43-29(34-23)35-26(39)18-14-21(32)25(33-16-18)37-8-6-17(7-9-37)28(40)41;/h14-17,19H,1-13H2,(H,40,41)(H,34,35,39);1H.

What are the key properties of 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride?

1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 765.03 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 175675191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).