5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide

C28H27N3O3S — CID 46264303

IUPAC5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)no2)cc1C
InChIInChI=1S/C28H27N3O3S/c1-17-11-12-20(15-18(17)2)23-16-22(31-34-23)26(32)30-28-25(21-9-6-10-24(21)35-28)27(33)29-14-13-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQTDXJSPXZIJPHA-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.73
Rot. Bonds7

About 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide

5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 46264303) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID46264303
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)no2)cc1C
InChIInChI=1S/C28H27N3O3S/c1-17-11-12-20(15-18(17)2)23-16-22(31-34-23)26(32)30-28-25(21-9-6-10-24(21)35-28)27(33)29-14-13-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQTDXJSPXZIJPHA-UHFFFAOYSA-N
XLogP5.73
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17012472
5-(4-chlorophenyl)-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 42279395
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3327281
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 2060285
2-[3-(4-methylphenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333012
3-(5-chloro-2-hydroxyphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785295
methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16832116
methyl N-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 16953774
methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 35180119
5-(3,4-dimethylphenyl)-N-(2-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011665
N-[(2R)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 93140608
N-[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17174182

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide (CID 46264303) is 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)no2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is QTDXJSPXZIJPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-17-11-12-20(15-18(17)2)23-16-22(31-34-23)26(32)30-28-25(21-9-6-10-24(21)35-28)27(33)29-14-13-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide?
5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46264303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).