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

C24H27FN2O2S2 — CID 46183668

IUPAC3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(c4ccc(F)cc4)CC3)cs2)s1
InChIInChI=1S/C24H27FN2O2S2/c1-16-2-11-21(31-16)14-27(13-12-23(28)29)24-26-22(15-30-24)19-5-3-17(4-6-19)18-7-9-20(25)10-8-18/h2,7-11,15,17,19H,3-6,12-14H2,1H3,(H,28,29)
InChIKeyFRFAQMKDIVZURC-UHFFFAOYSA-N
MW458.62 g/mol
LogP6.57
Rot. Bonds8

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

3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid (PubChem CID 46183668) has the molecular formula C24H27FN2O2S2 and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
PubChem CID46183668
Molecular FormulaC24H27FN2O2S2
Molecular Weight458.62 g/mol
Exact Mass458.15
IUPAC Name3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(c4ccc(F)cc4)CC3)cs2)s1
InChIInChI=1S/C24H27FN2O2S2/c1-16-2-11-21(31-16)14-27(13-12-23(28)29)24-26-22(15-30-24)19-5-3-17(4-6-19)18-7-9-20(25)10-8-18/h2,7-11,15,17,19H,3-6,12-14H2,1H3,(H,28,29)
InChIKeyFRFAQMKDIVZURC-UHFFFAOYSA-N
XLogP6.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]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-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid (CID 46183668) is 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)c2nc(C3CCC(c4ccc(F)cc4)CC3)cs2)s1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The InChIKey is FRFAQMKDIVZURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2S2/c1-16-2-11-21(31-16)14-27(13-12-23(28)29)24-26-22(15-30-24)19-5-3-17(4-6-19)18-7-9-20(25)10-8-18/h2,7-11,15,17,19H,3-6,12-14H2,1H3,(H,28,29).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid has a molecular weight of 458.62 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 46183668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).