N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide

C24H22ClN5OS — CID 25011850

IUPACN-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1cc2c(cn1)Sc1ccccc1C(c1ccc(Cl)cn1)=N2
InChIInChI=1S/C24H22ClN5OS/c25-16-9-10-18(26-14-16)23-17-7-3-4-8-21(17)32-22-15-27-20(13-19(22)28-23)24(31)29-30-11-5-1-2-6-12-30/h3-4,7-10,13-15H,1-2,5-6,11-12H2,(H,29,31)
InChIKeyFJBFPASBBKBINP-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.28
Rot. Bonds3

About N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide

N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide (PubChem CID 25011850) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
PubChem CID25011850
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC NameN-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1cc2c(cn1)Sc1ccccc1C(c1ccc(Cl)cn1)=N2
InChIInChI=1S/C24H22ClN5OS/c25-16-9-10-18(26-14-16)23-17-7-3-4-8-21(17)32-22-15-27-20(13-19(22)28-23)24(31)29-30-11-5-1-2-6-12-30/h3-4,7-10,13-15H,1-2,5-6,11-12H2,(H,29,31)
InChIKeyFJBFPASBBKBINP-UHFFFAOYSA-N
XLogP5.28
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide (CID 25011850) is N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCCC1)c1cc2c(cn1)Sc1ccccc1C(c1ccc(Cl)cn1)=N2.
What is the InChIKey of N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FJBFPASBBKBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c25-16-9-10-18(26-14-16)23-17-7-3-4-8-21(17)32-22-15-27-20(13-19(22)28-23)24(31)29-30-11-5-1-2-6-12-30/h3-4,7-10,13-15H,1-2,5-6,11-12H2,(H,29,31).
What are the key properties of N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 25011850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).