3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid

C14H22N2O2S — CID 103487127

IUPAC3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(CC1CCCCC1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H22N2O2S/c1-16(9-11-5-3-2-4-6-11)14-15-12(10-19-14)7-8-13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyJMMUPWIJNSDUGQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.18
Rot. Bonds6

About 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487127) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487127
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(CC1CCCCC1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H22N2O2S/c1-16(9-11-5-3-2-4-6-11)14-15-12(10-19-14)7-8-13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyJMMUPWIJNSDUGQ-UHFFFAOYSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[methyl(oxan-3-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487629
ethyl 3-[2-[cyclopropylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486474
1-[2-[cyclopentylmethyl(methyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544442
methyl 2-[cyclohexylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 115424126
2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 80576870
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
2-[2-[cyclopropylmethyl(methyl)amino]-1,3-thiazol-4-yl]-1-phenylethanone
CID 62751139
3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486329
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487230

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103487127) is 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid is CN(CC1CCCCC1)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is JMMUPWIJNSDUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-16(9-11-5-3-2-4-6-11)14-15-12(10-19-14)7-8-13(17)18/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 282.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).