5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide

C31H39Cl2N7O2S2 — CID 87274110

About 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-(dimethylcarbamoyl)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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 87274110) has the molecular formula C31H39Cl2N7O2S2 and a molecular weight of 676.74 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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 87274110
• Molecular Formula: C31H39Cl2N7O2S2
• Molecular Weight: 676.74 g/mol
• Exact Mass: 675.20
• IUPAC Name: 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C31H39Cl2N7O2S2/c1-37(2)29(42)20-8-10-39(11-9-20)27-24(33)16-21(18-34-27)28(41)36-31-35-26(25-17-22(32)19-43-25)30(44-31)40-14-12-38(13-15-40)23-6-4-3-5-7-23/h16-20,23H,3-15H2,1-2H3,(H,35,36,41)
• InChIKey: FAVKONKIVJKWOX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide (CID 87274110) is 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-[4-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is FAVKONKIVJKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N7O2S2/c1-37(2)29(42)20-8-10-39(11-9-20)27-24(33)16-21(18-34-27)28(41)36-31-35-26(25-17-22(32)19-43-25)30(44-31)40-14-12-38(13-15-40)23-6-4-3-5-7-23/h16-20,23H,3-15H2,1-2H3,(H,35,36,41).

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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 676.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(dimethylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87274110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).