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

C20H25F3N2O2S2 — CID 68554575

IUPAC3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(C(F)(F)F)CC3)cs2)s1
InChIInChI=1S/C20H25F3N2O2S2/c1-2-15-7-8-16(29-15)11-25(10-9-18(26)27)19-24-17(12-28-19)13-3-5-14(6-4-13)20(21,22)23/h7-8,12-14H,2-6,9-11H2,1H3,(H,26,27)
InChIKeyZCUVXJMDCPLWHL-UHFFFAOYSA-N
MW446.56 g/mol
LogP6.08
Rot. Bonds8

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

3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 68554575) has the molecular formula C20H25F3N2O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID68554575
Molecular FormulaC20H25F3N2O2S2
Molecular Weight446.56 g/mol
Exact Mass446.13
IUPAC Name3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(C(F)(F)F)CC3)cs2)s1
InChIInChI=1S/C20H25F3N2O2S2/c1-2-15-7-8-16(29-15)11-25(10-9-18(26)27)19-24-17(12-28-19)13-3-5-14(6-4-13)20(21,22)23/h7-8,12-14H,2-6,9-11H2,1H3,(H,26,27)
InChIKeyZCUVXJMDCPLWHL-UHFFFAOYSA-N
XLogP6.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 68554575) is 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid is CCc1ccc(CN(CCC(=O)O)c2nc(C3CCC(C(F)(F)F)CC3)cs2)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is ZCUVXJMDCPLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2S2/c1-2-15-7-8-16(29-15)11-25(10-9-18(26)27)19-24-17(12-28-19)13-3-5-14(6-4-13)20(21,22)23/h7-8,12-14H,2-6,9-11H2,1H3,(H,26,27).
What are the key properties of 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 446.56 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methyl-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 68554575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).