3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid

C19H23F3N2O2S2 — CID 46183196

IUPAC3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(C(F)(F)F)CC3)cs2)s1
InChIInChI=1S/C19H23F3N2O2S2/c1-12-2-7-15(28-12)10-24(9-8-17(25)26)18-23-16(11-27-18)13-3-5-14(6-4-13)19(20,21)22/h2,7,11,13-14H,3-6,8-10H2,1H3,(H,25,26)
InChIKeyIEOGVWBPUKXEQF-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.83
Rot. Bonds7

About 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 46183196) has the molecular formula C19H23F3N2O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID46183196
Molecular FormulaC19H23F3N2O2S2
Molecular Weight432.53 g/mol
Exact Mass432.12
IUPAC Name3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(C(F)(F)F)CC3)cs2)s1
InChIInChI=1S/C19H23F3N2O2S2/c1-12-2-7-15(28-12)10-24(9-8-17(25)26)18-23-16(11-27-18)13-3-5-14(6-4-13)19(20,21)22/h2,7,11,13-14H,3-6,8-10H2,1H3,(H,25,26)
InChIKeyIEOGVWBPUKXEQF-UHFFFAOYSA-N
XLogP5.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 46183196) is 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)c2nc(C3CCC(C(F)(F)F)CC3)cs2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is IEOGVWBPUKXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S2/c1-12-2-7-15(28-12)10-24(9-8-17(25)26)18-23-16(11-27-18)13-3-5-14(6-4-13)19(20,21)22/h2,7,11,13-14H,3-6,8-10H2,1H3,(H,25,26).
What are the key properties of 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 432.53 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 46183196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).