2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

C34H41N3O4S — CID 139775469

About 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide (PubChem CID 139775469) has the molecular formula C34H41N3O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
• PubChem CID: 139775469
• Molecular Formula: C34H41N3O4S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
• SMILES: COc1ccc(CCN2C(=O)C(CC(=O)NC3CCN(CCc4ccccc4)CC3)CSc3ccccc32)cc1OC
• InChI: InChI=1S/C34H41N3O4S/c1-40-30-13-12-26(22-31(30)41-2)15-21-37-29-10-6-7-11-32(29)42-24-27(34(37)39)23-33(38)35-28-16-19-36(20-17-28)18-14-25-8-4-3-5-9-25/h3-13,22,27-28H,14-21,23-24H2,1-2H3,(H,35,38)
• InChIKey: HPVWVOSGCBDFMM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?

The IUPAC name of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide (CID 139775469) is 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?

The canonical SMILES for 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is COc1ccc(CCN2C(=O)C(CC(=O)NC3CCN(CCc4ccccc4)CC3)CSc3ccccc32)cc1OC.

What is the InChIKey of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?

The InChIKey is HPVWVOSGCBDFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4S/c1-40-30-13-12-26(22-31(30)41-2)15-21-37-29-10-6-7-11-32(29)42-24-27(34(37)39)23-33(38)35-28-16-19-36(20-17-28)18-14-25-8-4-3-5-9-25/h3-13,22,27-28H,14-21,23-24H2,1-2H3,(H,35,38).

What are the key properties of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?

2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide has a molecular weight of 587.79 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 139775469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).