1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C13H20N2O2S — CID 115436140

IUPAC1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NCC2(C(=O)O)CCCCC2)sc1C
InChIInChI=1S/C13H20N2O2S/c1-9-10(2)18-12(15-9)14-8-13(11(16)17)6-4-3-5-7-13/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIPHHIYNCQDVSKE-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.21
Rot. Bonds4

About 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436140) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436140
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NCC2(C(=O)O)CCCCC2)sc1C
InChIInChI=1S/C13H20N2O2S/c1-9-10(2)18-12(15-9)14-8-13(11(16)17)6-4-3-5-7-13/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIPHHIYNCQDVSKE-UHFFFAOYSA-N
XLogP3.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433243
1-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 115437795
1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445540
1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid
CID 114474633
1-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309667
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
CID 114449454
4,5-dimethyl-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-thiazol-2-amine
CID 107268818
2-[1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]ethanol
CID 114749702
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
1-[[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544431
N-[1-(chloromethyl)cyclopentyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 65168482
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 114449455

Frequently Asked Questions

What is the IUPAC name of 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115436140) is 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1nc(NCC2(C(=O)O)CCCCC2)sc1C.
What is the InChIKey of 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IPHHIYNCQDVSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-10(2)18-12(15-9)14-8-13(11(16)17)6-4-3-5-7-13/h3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).