(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C34H33ClN4O3S — CID 98227832

About (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 98227832) has the molecular formula C34H33ClN4O3S and a molecular weight of 613.18 g/mol. Its IUPAC name is (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 98227832
• Molecular Formula: C34H33ClN4O3S
• Molecular Weight: 613.18 g/mol
• Exact Mass: 612.20
• IUPAC Name: (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C34H33ClN4O3S/c35-28-10-6-9-26(21-28)24-39-30-22-27(13-14-32(30)43(42)31-12-5-4-11-29(31)34(39)41)33(40)36-15-16-37-17-19-38(20-18-37)23-25-7-2-1-3-8-25/h1-14,21-22H,15-20,23-24H2,(H,36,40)/t43-/m1/s1
• InChIKey: ANQCVBILRGEJQW-VZUYHUTRSA-N
• XLogP: 5.21
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 98227832) is (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O.

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

The InChIKey is ANQCVBILRGEJQW-VZUYHUTRSA-N. The full InChI is InChI=1S/C34H33ClN4O3S/c35-28-10-6-9-26(21-28)24-39-30-22-27(13-14-32(30)43(42)31-12-5-4-11-29(31)34(39)41)33(40)36-15-16-37-17-19-38(20-18-37)23-25-7-2-1-3-8-25/h1-14,21-22H,15-20,23-24H2,(H,36,40)/t43-/m1/s1.

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

(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 613.18 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 98227832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).