N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C17H20N2O4S — CID 99607238

IUPACN-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIInChI=1S/C17H20N2O4S/c1-2-24(21,22)13-10-8-12(9-11-13)18-17(20)16-14-6-4-3-5-7-15(14)23-19-16/h8-11H,2-7H2,1H3,(H,18,20)
InChIKeyCWBWQAMIHWEPRS-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.99
Rot. Bonds4

About N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 99607238) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID99607238
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIInChI=1S/C17H20N2O4S/c1-2-24(21,22)13-10-8-12(9-11-13)18-17(20)16-14-6-4-3-5-7-15(14)23-19-16/h8-11H,2-7H2,1H3,(H,18,20)
InChIKeyCWBWQAMIHWEPRS-UHFFFAOYSA-N
XLogP2.99
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[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

Related Compounds

N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
CID 45493533
N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254493
2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
CID 120528927
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
N-(1H-indol-6-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 45494395
N-(5-methyl-1,2-oxazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3241508
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-(2-piperidin-1-ylpyrimidin-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 122298679
N-(4-ethylsulfonylphenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 42021822
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 99607238) is N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is CCS(=O)(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1.
What is the InChIKey of N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is CWBWQAMIHWEPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-24(21,22)13-10-8-12(9-11-13)18-17(20)16-14-6-4-3-5-7-15(14)23-19-16/h8-11H,2-7H2,1H3,(H,18,20).
What are the key properties of N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 99607238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).