N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide

C15H13N3O4S — CID 90625337

IUPACN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4S/c19-13(8-3-4-10-11(6-8)22-7-21-10)18-15-17-9-2-1-5-16-14(20)12(9)23-15/h3-4,6H,1-2,5,7H2,(H,16,20)(H,17,18,19)
InChIKeyYWRWHGJGTGAYQV-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.80
Rot. Bonds2

About N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 90625337) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID90625337
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4S/c19-13(8-3-4-10-11(6-8)22-7-21-10)18-15-17-9-2-1-5-16-14(20)12(9)23-15/h3-4,6H,1-2,5,7H2,(H,16,20)(H,17,18,19)
InChIKeyYWRWHGJGTGAYQV-UHFFFAOYSA-N
XLogP1.80
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-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-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-2-carboxamide
CID 90625369
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyran-3-carboxamide
CID 90625440
3-(dimethylamino)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625460
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzothiazole-6-carboxamide
CID 90625277
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
CID 72719984
2-hydroxy-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-4-carboxamide
CID 90625525
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,2-oxazole-5-carboxamide
CID 90625255
4-[methyl(prop-2-enoyl)amino]-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 166413850
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridazine-3-carboxamide
CID 90625272
2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625280
2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625349

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide (CID 90625337) is N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YWRWHGJGTGAYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-13(8-3-4-10-11(6-8)22-7-21-10)18-15-17-9-2-1-5-16-14(20)12(9)23-15/h3-4,6H,1-2,5,7H2,(H,16,20)(H,17,18,19).
What are the key properties of N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 90625337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).