N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide

C28H38N2O2S — CID 23880187

IUPACN,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
SMILESCC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H38N2O2S/c1-20(2)18-25(31)29-27-26(24(19-33-27)21-12-6-3-7-13-21)28(32)30(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3,6-7,12-13,19-20,22-23H,4-5,8-11,14-18H2,1-2H3,(H,29,31)
InChIKeyNFVHVDNRQHWNJQ-UHFFFAOYSA-N
MW466.69 g/mol
LogP7.51
Rot. Bonds7

About N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide

N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide (PubChem CID 23880187) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
PubChem CID23880187
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC NameN,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
SMILESCC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H38N2O2S/c1-20(2)18-25(31)29-27-26(24(19-33-27)21-12-6-3-7-13-21)28(32)30(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3,6-7,12-13,19-20,22-23H,4-5,8-11,14-18H2,1-2H3,(H,29,31)
InChIKeyNFVHVDNRQHWNJQ-UHFFFAOYSA-N
XLogP7.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28866266
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
2-phenyl-N-[4-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide
CID 2197507
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
2-phenyl-N-[4-phenyl-3-(pyrrolidine-1-carbonyl)thiophen-2-yl]acetamide
CID 1251173
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791906

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
The IUPAC name of N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide (CID 23880187) is N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
The canonical SMILES for N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide is CC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
The InChIKey is NFVHVDNRQHWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-20(2)18-25(31)29-27-26(24(19-33-27)21-12-6-3-7-13-21)28(32)30(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3,6-7,12-13,19-20,22-23H,4-5,8-11,14-18H2,1-2H3,(H,29,31).
What are the key properties of N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide has a molecular weight of 466.69 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 23880187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).