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

C20H16FN3O2S — CID 55605045

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H16FN3O2S/c1-11-17(18(24-26-11)12-6-8-13(21)9-7-12)19(25)23-20-15(10-22)14-4-2-3-5-16(14)27-20/h6-9H,2-5H2,1H3,(H,23,25)
InChIKeyVHBQLUVKDSHHTB-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.85
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 55605045) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID55605045
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H16FN3O2S/c1-11-17(18(24-26-11)12-6-8-13(21)9-7-12)19(25)23-20-15(10-22)14-4-2-3-5-16(14)27-20/h6-9H,2-5H2,1H3,(H,23,25)
InChIKeyVHBQLUVKDSHHTB-UHFFFAOYSA-N
XLogP4.85
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1221182
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
CID 18587249
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4549452
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5096891

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 55605045) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccc(F)cc2)c1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VHBQLUVKDSHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-11-17(18(24-26-11)12-6-8-13(21)9-7-12)19(25)23-20-15(10-22)14-4-2-3-5-16(14)27-20/h6-9H,2-5H2,1H3,(H,23,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 55605045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).