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

C30H36Cl2N6O2S2 — CID 23030664

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

1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide (PubChem CID 23030664) has the molecular formula C30H36Cl2N6O2S2 and a molecular weight of 647.70 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 23030664
• Molecular Formula: C30H36Cl2N6O2S2
• Molecular Weight: 647.70 g/mol
• Exact Mass: 646.17
• IUPAC Name: 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(c2ccc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C30H36Cl2N6O2S2/c31-21-17-25(41-18-21)26-29(38-14-12-36(13-15-38)22-4-2-1-3-5-22)42-30(34-26)35-28(40)20-6-7-24(23(32)16-20)37-10-8-19(9-11-37)27(33)39/h6-7,16-19,22H,1-5,8-15H2,(H2,33,39)(H,34,35,40)
• InChIKey: IEWWBUBWJCLNOP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 94.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide (CID 23030664) is 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

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

The InChIKey is IEWWBUBWJCLNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O2S2/c31-21-17-25(41-18-21)26-29(38-14-12-36(13-15-38)22-4-2-1-3-5-22)42-30(34-26)35-28(40)20-6-7-24(23(32)16-20)37-10-8-19(9-11-37)27(33)39/h6-7,16-19,22H,1-5,8-15H2,(H2,33,39)(H,34,35,40).

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

1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide has a molecular weight of 647.70 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 23030664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).