1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide

C22H28N2O2S — CID 53110454

IUPAC1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C2(C(=O)NCc3cccs3)CCCCC2)cc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)20(25)24-18-10-8-17(9-11-18)22(12-4-3-5-13-22)21(26)23-15-19-7-6-14-27-19/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyKPYSEWOEQJAIBR-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.86
Rot. Bonds6

About 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide

1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 53110454) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID53110454
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C2(C(=O)NCc3cccs3)CCCCC2)cc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)20(25)24-18-10-8-17(9-11-18)22(12-4-3-5-13-22)21(26)23-15-19-7-6-14-27-19/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyKPYSEWOEQJAIBR-UHFFFAOYSA-N
XLogP4.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide
CID 53110439
1-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2517264
1-(4-fluorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]cyclobutane-1-carboxamide
CID 55539101
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 51332838
N-[2-(2-methylpropanoylamino)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 24666491
2-methyl-N-[4-[1-(4-phenylpiperazine-1-carbonyl)cyclohexyl]phenyl]propanamide
CID 53110438
2-(4-acetamidophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 9363258
2-(1-adamantyl)-N-(thiophen-2-ylmethyl)propanamide
CID 91580682
N-[4-(2-methylpropanoylamino)phenyl]-4-thiophen-2-ylbutanamide
CID 26907103
1-(4-fluorophenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]cyclopentane-1-carboxamide
CID 55961922
N-[4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl]thiophene-2-carboxamide
CID 25239450
1-(4-acetamidophenyl)-N-[(3,5-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 53110383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide (CID 53110454) is 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide is CC(C)C(=O)Nc1ccc(C2(C(=O)NCc3cccs3)CCCCC2)cc1.
What is the InChIKey of 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is KPYSEWOEQJAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16(2)20(25)24-18-10-8-17(9-11-18)22(12-4-3-5-13-22)21(26)23-15-19-7-6-14-27-19/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide?
1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 53110454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).