2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide

C17H17N3O2S — CID 22553295

IUPAC2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21
InChIInChI=1S/C17H17N3O2S/c1-2-9-18-15(21)11-20-13-7-5-10-19-16(13)23-14-8-4-3-6-12(14)17(20)22/h3-8,10H,2,9,11H2,1H3,(H,18,21)
InChIKeyHKZNQZNTSQRAEF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.72
Rot. Bonds4

About 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide

2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide (PubChem CID 22553295) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide
PubChem CID22553295
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21
InChIInChI=1S/C17H17N3O2S/c1-2-9-18-15(21)11-20-13-7-5-10-19-16(13)23-14-8-4-3-6-12(14)17(20)22/h3-8,10H,2,9,11H2,1H3,(H,18,21)
InChIKeyHKZNQZNTSQRAEF-UHFFFAOYSA-N
XLogP2.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide 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 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide?
The IUPAC name of 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide (CID 22553295) is 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide.
What is the SMILES notation for 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide?
The canonical SMILES for 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21.
What is the InChIKey of 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide?
The InChIKey is HKZNQZNTSQRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-9-18-15(21)11-20-13-7-5-10-19-16(13)23-14-8-4-3-6-12(14)17(20)22/h3-8,10H,2,9,11H2,1H3,(H,18,21).
What are the key properties of 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide?
2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide has a molecular weight of 327.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-propylacetamide is sourced from PubChem (CID 22553295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).