N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C17H14FN3O3S — CID 996494

IUPACN-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)no1
InChIInChI=1S/C17H14FN3O3S/c1-8-7-12(21-24-8)16(23)20-17-14(15(19)22)13(9(2)25-17)10-3-5-11(18)6-4-10/h3-7H,1-2H3,(H2,19,22)(H,20,23)
InChIKeyTVJUIAMGLVZUSN-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.51
Rot. Bonds4

About N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 996494) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID996494
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC NameN-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)no1
InChIInChI=1S/C17H14FN3O3S/c1-8-7-12(21-24-8)16(23)20-17-14(15(19)22)13(9(2)25-17)10-3-5-11(18)6-4-10/h3-7H,1-2H3,(H2,19,22)(H,20,23)
InChIKeyTVJUIAMGLVZUSN-UHFFFAOYSA-N
XLogP3.51
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)(5-(2-thienyl)isoxazol-3-yl)carboxamide
CID 17253076
N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-5-isopropyl-3-isoxazolecarboxamide
CID 16188848
5-(4-methylphenyl)-N-(2-thienylmethyl)-3-isoxazolecarboxamide
CID 1093788
N-benzyl-5-thien-2-ylisoxazole-3-carboxamide
CID 3244595
N-(4-ethylphenyl)-5-thien-2-ylisoxazole-3-carboxamide
CID 15988671
N-(2-ethylphenyl)(5-(2-thienyl)isoxazol-3-yl)carboxamide
CID 3337764
N-(4-cyanophenyl)-5-thien-2-ylisoxazole-3-carboxamide
CID 16195442
N-(4-acetylphenyl)(5-(2-thienyl)isoxazol-3-yl)carboxamide
CID 17253069
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 866473
N-(3-cyano-4,5-dimethylthiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 1246355
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-isoxazolecarboxamide
CID 2971259
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 3239681

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 996494) is N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)no1.
What is the InChIKey of N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is TVJUIAMGLVZUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-8-7-12(21-24-8)16(23)20-17-14(15(19)22)13(9(2)25-17)10-3-5-11(18)6-4-10/h3-7H,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 996494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).