N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide

C23H20N4O3S — CID 118517204

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2noc3c2CCSc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20N4O3S/c1-14-19(23(29)27(26(14)2)15-8-4-3-5-9-15)24-22(28)20-17-12-13-31-18-11-7-6-10-16(18)21(17)30-25-20/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyLVSWTEUUUJCQPN-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.04
Rot. Bonds3

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide (PubChem CID 118517204) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide
PubChem CID118517204
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2noc3c2CCSc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H20N4O3S/c1-14-19(23(29)27(26(14)2)15-8-4-3-5-9-15)24-22(28)20-17-12-13-31-18-11-7-6-10-16(18)21(17)30-25-20/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyLVSWTEUUUJCQPN-UHFFFAOYSA-N
XLogP4.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-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

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide (CID 118517204) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide is Cc1c(NC(=O)c2noc3c2CCSc2ccccc2-3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide?
The InChIKey is LVSWTEUUUJCQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-19(23(29)27(26(14)2)15-8-4-3-5-9-15)24-22(28)20-17-12-13-31-18-11-7-6-10-16(18)21(17)30-25-20/h3-11H,12-13H2,1-2H3,(H,24,28).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5-dihydro-[1]benzothiepino[4,5-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 118517204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).