N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide

C13H14N2O4S — CID 71798048

IUPACN-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)Nc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H14N2O4S/c16-12-3-4-20-6-9(15-12)13(17)14-8-1-2-10-11(5-8)19-7-18-10/h1-2,5,9H,3-4,6-7H2,(H,14,17)(H,15,16)
InChIKeyJJDYVWRZVXVRDF-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.98
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798048) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798048
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)Nc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H14N2O4S/c16-12-3-4-20-6-9(15-12)13(17)14-8-1-2-10-11(5-8)19-7-18-10/h1-2,5,9H,3-4,6-7H2,(H,14,17)(H,15,16)
InChIKeyJJDYVWRZVXVRDF-UHFFFAOYSA-N
XLogP0.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-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

Related Compounds

(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
N-(1,3-benzodioxol-5-yl)-6-oxodiazinane-3-carboxamide
CID 78270217
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide
CID 110863209
(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 22691464
(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119668954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 24698635
5-amino-N-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxamide
CID 77046165
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76891863
(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986397
N-(1,3-benzodioxol-5-yl)-5-methylpiperazine-2-carboxamide
CID 63103835

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798048) is N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)Nc2ccc3c(c2)OCO3)N1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is JJDYVWRZVXVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-12-3-4-20-6-9(15-12)13(17)14-8-1-2-10-11(5-8)19-7-18-10/h1-2,5,9H,3-4,6-7H2,(H,14,17)(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).