N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

C27H38N4O4S — CID 1083879

IUPACN'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCC(C)CC2)no1
InChIInChI=1S/C27H38N4O4S/c1-19-12-14-27(15-13-19,26(34)28-21-7-4-3-5-8-21)31(18-22-9-6-16-36-22)25(33)11-10-24(32)29-23-17-20(2)35-30-23/h6,9,16-17,19,21H,3-5,7-8,10-15,18H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyQNWUSCDGXDDTQZ-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.19
Rot. Bonds9

About N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 1083879) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID1083879
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC NameN'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCC(C)CC2)no1
InChIInChI=1S/C27H38N4O4S/c1-19-12-14-27(15-13-19,26(34)28-21-7-4-3-5-8-21)31(18-22-9-6-16-36-22)25(33)11-10-24(32)29-23-17-20(2)35-30-23/h6,9,16-17,19,21H,3-5,7-8,10-15,18H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyQNWUSCDGXDDTQZ-UHFFFAOYSA-N
XLogP5.19
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(1S,2S)-1-(cyclohexylcarbamoyl)-2-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 1083876
N'-[1-(cyclopentylcarbamoyl)cyclohexyl]-N'-cyclopropyl-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 1083884
1-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cycloheptylcyclohexane-1-carboxamide
CID 86810128
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
CID 40783880
N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpentanamide
CID 5234627
N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
CID 7420004
N-cyclopentyl-1-[methyl-(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 4210660
N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 3250615
3-(cycloheptylamino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109031668
1-cyclododecyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812118
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210776
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 650001

Frequently Asked Questions

What is the IUPAC name of N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 1083879) is N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCC(C)CC2)no1.
What is the InChIKey of N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is QNWUSCDGXDDTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-19-12-14-27(15-13-19,26(34)28-21-7-4-3-5-8-21)31(18-22-9-6-16-36-22)25(33)11-10-24(32)29-23-17-20(2)35-30-23/h6,9,16-17,19,21H,3-5,7-8,10-15,18H2,1-2H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 514.69 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 1083879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).