5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H30ClN3O4S — CID 95712987

About 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 95712987) has the molecular formula C29H30ClN3O4S and a molecular weight of 552.10 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 95712987
• Molecular Formula: C29H30ClN3O4S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.16
• IUPAC Name: 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: C[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C29H30ClN3O4S/c1-20-7-4-5-15-32(20)16-14-31-28(34)22-12-13-27-25(18-22)33(19-21-8-6-9-23(30)17-21)29(35)24-10-2-3-11-26(24)38(27,36)37/h2-3,6,8-13,17-18,20H,4-5,7,14-16,19H2,1H3,(H,31,34)/t20-/m0/s1
• InChIKey: BKOVKFFVVYPMCJ-FQEVSTJZSA-N
• XLogP: 4.94
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 95712987) is 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is C[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is BKOVKFFVVYPMCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30ClN3O4S/c1-20-7-4-5-15-32(20)16-14-31-28(34)22-12-13-27-25(18-22)33(19-21-8-6-9-23(30)17-21)29(35)24-10-2-3-11-26(24)38(27,36)37/h2-3,6,8-13,17-18,20H,4-5,7,14-16,19H2,1H3,(H,31,34)/t20-/m0/s1.

What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 552.10 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 95712987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).