N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C19H15ClFN3O3S — CID 1245143

IUPACN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C19H15ClFN3O3S/c1-8-13(16(24-27-8)15-10(20)5-3-6-11(15)21)18(26)23-19-14(17(22)25)9-4-2-7-12(9)28-19/h3,5-6H,2,4,7H2,1H3,(H2,22,25)(H,23,26)
InChIKeyXCROIRTZLZMRII-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.34
Rot. Bonds4

About N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1245143) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1245143
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C19H15ClFN3O3S/c1-8-13(16(24-27-8)15-10(20)5-3-6-11(15)21)18(26)23-19-14(17(22)25)9-4-2-7-12(9)28-19/h3,5-6H,2,4,7H2,1H3,(H2,22,25)(H,23,26)
InChIKeyXCROIRTZLZMRII-UHFFFAOYSA-N
XLogP4.34
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N4-[4-(propylsulfonyl)-3-thienyl]-3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide
CID 2819905
methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1001041
3-(2-chlorophenyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-isoxazolecarboxamide
CID 649757
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-thienylmethyl)-4-isoxazolecarboxamide
CID 1247720
3-(2-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 3245964
N-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3466680
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-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1245760
methyl 2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1358552
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2121217
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxamide
CID 5013637

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 1245143) is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XCROIRTZLZMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-8-13(16(24-27-8)15-10(20)5-3-6-11(15)21)18(26)23-19-14(17(22)25)9-4-2-7-12(9)28-19/h3,5-6H,2,4,7H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1245143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).