5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide

C39H49Cl2N9O4S3 — CID 87274097

About 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide

5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 87274097) has the molecular formula C39H49Cl2N9O4S3 and a molecular weight of 874.99 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 87274097
• Molecular Formula: C39H49Cl2N9O4S3
• Molecular Weight: 874.99 g/mol
• Exact Mass: 873.24
• IUPAC Name: 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CS(=O)(=O)N=C1C=CC=CCN1CCCNC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C39H49Cl2N9O4S3/c1-57(53,54)46-33-11-6-3-7-15-48(33)16-8-14-42-36(51)27-12-17-49(18-13-27)35-31(41)23-28(25-43-35)37(52)45-39-44-34(32-24-29(40)26-55-32)38(56-39)50-21-19-47(20-22-50)30-9-4-2-5-10-30/h3,6-7,11,23-27,30H,2,4-5,8-10,12-22H2,1H3,(H,42,51)(H,44,45,52)
• InChIKey: SWBVZLUWCSZCRD-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 143.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.99
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide (CID 87274097) is 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide is CS(=O)(=O)N=C1C=CC=CCN1CCCNC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

What is the InChIKey of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is SWBVZLUWCSZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2N9O4S3/c1-57(53,54)46-33-11-6-3-7-15-48(33)16-8-14-42-36(51)27-12-17-49(18-13-27)35-31(41)23-28(25-43-35)37(52)45-39-44-34(32-24-29(40)26-55-32)38(56-39)50-21-19-47(20-22-50)30-9-4-2-5-10-30/h3,6-7,11,23-27,30H,2,4-5,8-10,12-22H2,1H3,(H,42,51)(H,44,45,52).

What are the key properties of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide?

5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 874.99 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-[3-(7-methylsulfonylimino-2H-azepin-1-yl)propylcarbamoyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87274097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).