6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H24N4O3S2 — CID 145277630

About 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145277630) has the molecular formula C28H24N4O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 145277630
• Molecular Formula: C28H24N4O3S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.13
• IUPAC Name: 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1cnc(-c2ccc(O[C@H]3CCNC3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2
• InChI: InChI=1S/C28H24N4O3S2/c33-26(18-7-10-25-23(13-18)32-27(34)22-3-1-2-4-24(22)37-25)30-15-21-16-31-28(36-21)17-5-8-19(9-6-17)35-20-11-12-29-14-20/h1-10,13,16,20,29H,11-12,14-15H2,(H,30,33)(H,32,34)/t20-/m0/s1
• InChIKey: WTTVDDZGYMNISA-FQEVSTJZSA-N
• XLogP: 5.20
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145277630) is 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnc(-c2ccc(O[C@H]3CCNC3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2.

What is the InChIKey of 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is WTTVDDZGYMNISA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24N4O3S2/c33-26(18-7-10-25-23(13-18)32-27(34)22-3-1-2-4-24(22)37-25)30-15-21-16-31-28(36-21)17-5-8-19(9-6-17)35-20-11-12-29-14-20/h1-10,13,16,20,29H,11-12,14-15H2,(H,30,33)(H,32,34)/t20-/m0/s1.

What are the key properties of 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145277630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).