[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate

C29H34Cl2N6O3S2 — CID 87207484

About [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate

[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate (PubChem CID 87207484) has the molecular formula C29H34Cl2N6O3S2 and a molecular weight of 649.67 g/mol. Its IUPAC name is [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate
• PubChem CID: 87207484
• Molecular Formula: C29H34Cl2N6O3S2
• Molecular Weight: 649.67 g/mol
• Exact Mass: 648.15
• IUPAC Name: [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate
• SMILES: O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(OC(=O)C2CCNCC2)c(Cl)c1
• InChI: InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-36(11-13-37)21-4-2-1-3-5-21)42-29(34-24)35-25(38)19-14-22(31)26(33-16-19)40-28(39)18-6-8-32-9-7-18/h14-18,21,32H,1-13H2,(H,34,35,38)
• InChIKey: NGEQOIMVBJOJOT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate (CID 87207484) is [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate.

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

The canonical SMILES for [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(OC(=O)C2CCNCC2)c(Cl)c1.

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

The InChIKey is NGEQOIMVBJOJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-36(11-13-37)21-4-2-1-3-5-21)42-29(34-24)35-25(38)19-14-22(31)26(33-16-19)40-28(39)18-6-8-32-9-7-18/h14-18,21,32H,1-13H2,(H,34,35,38).

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

[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl] piperidine-4-carboxylate is sourced from PubChem (CID 87207484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).