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

C24H26FN2O2S2- — CID 59226688

IUPAC3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate
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)/p-1
InChIKeyFRFAQMKDIVZURC-UHFFFAOYSA-M
MW457.62 g/mol
LogP5.24
Rot. Bonds8

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

3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate (PubChem CID 59226688) has the molecular formula C24H26FN2O2S2- and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate
PubChem CID59226688
Molecular FormulaC24H26FN2O2S2-
Molecular Weight457.62 g/mol
Exact Mass457.14
IUPAC Name3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate
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)/p-1
InChIKeyFRFAQMKDIVZURC-UHFFFAOYSA-M
XLogP5.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]propanoate?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate (CID 59226688) is 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate 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]propanoate?
The InChIKey is FRFAQMKDIVZURC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate?
3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate has a molecular weight of 457.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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]propanoate is sourced from PubChem (CID 59226688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).