N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C21H19N3O2S — CID 2861907

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C21H19N3O2S/c1-12-8-9-15-16(11-22)21(27-17(15)10-12)23-20(25)18-13(2)26-24-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H,23,25)
InChIKeyWBMFCSWUYHUKII-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.96
Rot. Bonds3

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 2861907) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID2861907
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C21H19N3O2S/c1-12-8-9-15-16(11-22)21(27-17(15)10-12)23-20(25)18-13(2)26-24-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H,23,25)
InChIKeyWBMFCSWUYHUKII-UHFFFAOYSA-N
XLogP4.96
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2522158
Ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 1748303
Methyl 2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 1222720
3-(2-chlorophenyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-isoxazolecarboxamide
CID 649757
Ethyl 4-(3-methylphenyl)-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-3-thiophenecarboxylate
CID 1748344
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1869844
N-[3-(aminocarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3244372
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 4263716
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4444836
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1358448
N-[6-(tert-butyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)][5-(4-fluor ophenyl)isoxazol-3-yl]carboxamide
CID 15988817
2-{[5-(4-Fluorophenyl)isoxazol-3-yl]carbonylamino}-6-methyl-4,5,6,7-tetrahydro benzo[b]thiophene-3-carboxamide
CID 15988823

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 2861907) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is WBMFCSWUYHUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-8-9-15-16(11-22)21(27-17(15)10-12)23-20(25)18-13(2)26-24-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H,23,25).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2861907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).