N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

C27H25N3O3S — CID 17012472

IUPACN-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1
InChIInChI=1S/C27H25N3O3S/c1-17-11-13-19(14-12-17)22-15-21(30-33-22)25(31)29-27-24(20-9-5-6-10-23(20)34-27)26(32)28-16-18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3,(H,28,32)(H,29,31)
InChIKeyIISGSXJUFNGWGP-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.77
Rot. Bonds6

About N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 17012472) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID17012472
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC NameN-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1
InChIInChI=1S/C27H25N3O3S/c1-17-11-13-19(14-12-17)22-15-21(30-33-22)25(31)29-27-24(20-9-5-6-10-23(20)34-27)26(32)28-16-18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3,(H,28,32)(H,29,31)
InChIKeyIISGSXJUFNGWGP-UHFFFAOYSA-N
XLogP5.77
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 46264303
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
methyl 2-[[5-(4-ethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16832116
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528552
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
5-(4-methylphenyl)-N-[(4-propanoylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 158316284
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 1093886
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 135785293

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (CID 17012472) is N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)no2)cc1.
What is the InChIKey of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is IISGSXJUFNGWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-17-11-13-19(14-12-17)22-15-21(30-33-22)25(31)29-27-24(20-9-5-6-10-23(20)34-27)26(32)28-16-18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17012472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).