N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C26H25ClN2O5S — CID 20878250

About N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 20878250) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 20878250
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: COc1cc(C2CC(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3S2)cc(OC)c1OC
• InChI: InChI=1S/C26H25ClN2O5S/c1-32-20-12-16(13-21(33-2)26(20)34-3)23-14-25(31)29(19-6-4-5-7-22(19)35-23)15-24(30)28-18-10-8-17(27)9-11-18/h4-13,23H,14-15H2,1-3H3,(H,28,30)
• InChIKey: DVEJFAUNSOSHEY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 20878250) is N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1cc(C2CC(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3S2)cc(OC)c1OC.

What is the InChIKey of N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The InChIKey is DVEJFAUNSOSHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-32-20-12-16(13-21(33-2)26(20)34-3)23-14-25(31)29(19-6-4-5-7-22(19)35-23)15-24(30)28-18-10-8-17(27)9-11-18/h4-13,23H,14-15H2,1-3H3,(H,28,30).

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

N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 513.02 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 20878250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).