3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid

C13H20N2O2S — CID 116969836

IUPAC3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1nc(C2CCCCC2)cs1)C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-14-10(13(16)17)7-12-15-11(8-18-12)9-5-3-2-4-6-9/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyCHEQKCFFTDFEPB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.41
Rot. Bonds5

About 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid

3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid (PubChem CID 116969836) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid
PubChem CID116969836
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1nc(C2CCCCC2)cs1)C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-14-10(13(16)17)7-12-15-11(8-18-12)9-5-3-2-4-6-9/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyCHEQKCFFTDFEPB-UHFFFAOYSA-N
XLogP2.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-2-propyl-1,3-thiazole
CID 130157916
N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 120704485
2-[(4-cyclobutyl-1,3-thiazol-2-yl)methyl]-3-methylbutan-1-ol
CID 116969693
1-(4-cyclopentyl-1,3-thiazol-2-yl)-N,2-dimethylpropan-2-amine
CID 116968800
4-(4-cyclohexyl-1,3-thiazol-2-yl)butan-1-ol
CID 116968668
2-(bromomethyl)-4-cyclopentyl-1,3-thiazole
CID 116970375
N-(4-cyclohexyl-1,3-thiazol-2-yl)propanamide
CID 5141035
3-amino-N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119886645
2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116965792
2-(4-cyclohexyl-1,3-thiazol-2-yl)ethanethioamide
CID 116868749
2-(2-cyclopentyl-1,3-thiazol-4-yl)-2-(methylamino)acetic acid
CID 116891647
2-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185022

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid (CID 116969836) is 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid is CNC(Cc1nc(C2CCCCC2)cs1)C(=O)O.
What is the InChIKey of 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid?
The InChIKey is CHEQKCFFTDFEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14-10(13(16)17)7-12-15-11(8-18-12)9-5-3-2-4-6-9/h8-10,14H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid?
3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 116969836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).