7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide

C16H12ClN3O3S — CID 20896565

IUPAC7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide
SMILESCC(=O)Cc1nsc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)n1
InChIInChI=1S/C16H12ClN3O3S/c1-9(21)6-14-18-16(24-20-14)19-15(22)10-4-5-23-13-3-2-12(17)8-11(13)7-10/h2-5,7-8H,6H2,1H3,(H,18,19,20,22)
InChIKeyRHRXRCSFFIBBDG-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.25
Rot. Bonds4

About 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide

7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide (PubChem CID 20896565) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide
PubChem CID20896565
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide
SMILESCC(=O)Cc1nsc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)n1
InChIInChI=1S/C16H12ClN3O3S/c1-9(21)6-14-18-16(24-20-14)19-15(22)10-4-5-23-13-3-2-12(17)8-11(13)7-10/h2-5,7-8H,6H2,1H3,(H,18,19,20,22)
InChIKeyRHRXRCSFFIBBDG-UHFFFAOYSA-N
XLogP3.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide 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-(4-acetamidophenyl)-7-chloro-1-benzoxepine-4-carboxamide
CID 43845076
5-(2,4-dichlorophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 2088903
7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide
CID 20896545
N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]pyridine-4-carboxamide
CID 82121906
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836897
7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide
CID 17015438
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 16648757
4-chloro-N-[3-[(2R)-2-hydroxypropyl]-1,2,4-thiadiazol-5-yl]benzamide
CID 92699849
1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 858319
5-(4-fluorophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 1251286
1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4051152
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide
CID 20896704

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide (CID 20896565) is 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide is CC(=O)Cc1nsc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)n1.
What is the InChIKey of 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is RHRXRCSFFIBBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-9(21)6-14-18-16(24-20-14)19-15(22)10-4-5-23-13-3-2-12(17)8-11(13)7-10/h2-5,7-8H,6H2,1H3,(H,18,19,20,22).
What are the key properties of 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide?
7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 361.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).