4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C33H32N8O5S2 — CID 140907526

About 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 140907526) has the molecular formula C33H32N8O5S2 and a molecular weight of 684.80 g/mol. Its IUPAC name is 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 140907526
• Molecular Formula: C33H32N8O5S2
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.19
• IUPAC Name: 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cnc(-c3ccc(OCCCN4CCCC4c4nn[nH]n4)cc3)s2)ccc2c1NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C33H32N8O5S2/c1-20-24(13-14-28-29(20)36-32(43)25-6-2-3-8-27(25)48(28,44)45)31(42)34-18-23-19-35-33(47-23)21-9-11-22(12-10-21)46-17-5-16-41-15-4-7-26(41)30-37-39-40-38-30/h2-3,6,8-14,19,26H,4-5,7,15-18H2,1H3,(H,34,42)(H,36,43)(H,37,38,39,40)
• InChIKey: KSFKHFKEABTJCG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 140907526) is 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1c(C(=O)NCc2cnc(-c3ccc(OCCCN4CCCC4c4nn[nH]n4)cc3)s2)ccc2c1NC(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is KSFKHFKEABTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O5S2/c1-20-24(13-14-28-29(20)36-32(43)25-6-2-3-8-27(25)48(28,44)45)31(42)34-18-23-19-35-33(47-23)21-9-11-22(12-10-21)46-17-5-16-41-15-4-7-26(41)30-37-39-40-38-30/h2-3,6,8-14,19,26H,4-5,7,15-18H2,1H3,(H,34,42)(H,36,43)(H,37,38,39,40).

What are the key properties of 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 684.80 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6,11,11-trioxo-N-[[2-[4-[3-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 140907526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).