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

C20H13F2N3O2S — CID 22553310

IUPACN-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2Sc2ncccc21)Nc1cc(F)ccc1F
InChIInChI=1S/C20H13F2N3O2S/c21-12-7-8-14(22)15(10-12)24-18(26)11-25-16-5-3-9-23-19(16)28-17-6-2-1-4-13(17)20(25)27/h1-10H,11H2,(H,24,26)
InChIKeyHDFGBBXLECLILU-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.11
Rot. Bonds3

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

N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (PubChem CID 22553310) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
PubChem CID22553310
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC NameN-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2Sc2ncccc21)Nc1cc(F)ccc1F
InChIInChI=1S/C20H13F2N3O2S/c21-12-7-8-14(22)15(10-12)24-18(26)11-25-16-5-3-9-23-19(16)28-17-6-2-1-4-13(17)20(25)27/h1-10H,11H2,(H,24,26)
InChIKeyHDFGBBXLECLILU-UHFFFAOYSA-N
XLogP4.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553286
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-(2,5-difluorophenyl)-2-(4-methyl-1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 167933912
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
CID 75488751

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (CID 22553310) is N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)c2ccccc2Sc2ncccc21)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The InChIKey is HDFGBBXLECLILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c21-12-7-8-14(22)15(10-12)24-18(26)11-25-16-5-3-9-23-19(16)28-17-6-2-1-4-13(17)20(25)27/h1-10H,11H2,(H,24,26).
What are the key properties of N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide has a molecular weight of 397.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 22553310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).