1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C17H26N2O3S — CID 120544503

IUPAC1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)NCC2(C(=O)O)CCCCC2)s1
InChIInChI=1S/C17H26N2O3S/c1-11(2)9-13-14(23-12(3)19-13)15(20)18-10-17(16(21)22)7-5-4-6-8-17/h11H,4-10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyZKSAXRGBTBPLHU-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.41
Rot. Bonds6

About 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544503) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544503
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)NCC2(C(=O)O)CCCCC2)s1
InChIInChI=1S/C17H26N2O3S/c1-11(2)9-13-14(23-12(3)19-13)15(20)18-10-17(16(21)22)7-5-4-6-8-17/h11H,4-10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyZKSAXRGBTBPLHU-UHFFFAOYSA-N
XLogP3.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544431
1-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435889
N-(2-amino-2-ethylbutyl)-2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119644030
1-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433669
1-[[(2-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791308
1-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446585
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309582
1-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81361690
1-[[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436821
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544577
3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid
CID 120535501

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544503) is 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1nc(CC(C)C)c(C(=O)NCC2(C(=O)O)CCCCC2)s1.
What is the InChIKey of 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZKSAXRGBTBPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-11(2)9-13-14(23-12(3)19-13)15(20)18-10-17(16(21)22)7-5-4-6-8-17/h11H,4-10H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).