2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C25H23ClN4O3S2 — CID 3682249

About 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3682249) has the molecular formula C25H23ClN4O3S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3682249
• Molecular Formula: C25H23ClN4O3S2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc2nc(NC(=O)c3csc(C4CCN(C(=O)Cc5ccccc5Cl)CC4)n3)sc2c1
• InChI: InChI=1S/C25H23ClN4O3S2/c1-33-17-6-7-19-21(13-17)35-25(28-19)29-23(32)20-14-34-24(27-20)15-8-10-30(11-9-15)22(31)12-16-4-2-3-5-18(16)26/h2-7,13-15H,8-12H2,1H3,(H,28,29,32)
• InChIKey: CKRWUOYRPUMIGH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 3682249) is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is COc1ccc2nc(NC(=O)c3csc(C4CCN(C(=O)Cc5ccccc5Cl)CC4)n3)sc2c1.

What is the InChIKey of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is CKRWUOYRPUMIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S2/c1-33-17-6-7-19-21(13-17)35-25(28-19)29-23(32)20-14-34-24(27-20)15-8-10-30(11-9-15)22(31)12-16-4-2-3-5-18(16)26/h2-7,13-15H,8-12H2,1H3,(H,28,29,32).

What are the key properties of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3682249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).