N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C48H43N7O4S2 — CID 145482640

About N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482640) has the molecular formula C48H43N7O4S2 and a molecular weight of 846.05 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 145482640
• Molecular Formula: C48H43N7O4S2
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.28
• IUPAC Name: N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
• InChI: InChI=1S/C25H22N4O2S.C23H21N3O2S/c30-24(29-19-9-4-6-14-27-25(19)31)16-11-12-22-20(15-16)28-23(18-8-3-5-13-26-18)17-7-1-2-10-21(17)32-22;1-2-28-14-13-25-23(27)16-10-11-21-19(15-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)29-21/h1-3,5,7-8,10-13,15,19H,4,6,9,14H2,(H,27,31)(H,29,30);3-12,15H,2,13-14H2,1H3,(H,25,27)
• InChIKey: PLJBDAFKVGTNAH-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 147.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482640) is N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.

What is the InChIKey of N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is PLJBDAFKVGTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S.C23H21N3O2S/c30-24(29-19-9-4-6-14-27-25(19)31)16-11-12-22-20(15-16)28-23(18-8-3-5-13-26-18)17-7-1-2-10-21(17)32-22;1-2-28-14-13-25-23(27)16-10-11-21-19(15-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)29-21/h1-3,5,7-8,10-13,15,19H,4,6,9,14H2,(H,27,31)(H,29,30);3-12,15H,2,13-14H2,1H3,(H,25,27).

What are the key properties of N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 846.05 g/mol, XLogP of 8.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).