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

C28H35FN2O2S2 — CID 67178093

IUPACtert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate
SMILESCc1ccc(CN(CCC(=O)OC(C)(C)C)c2nc(C3CCC(c4ccc(F)cc4)CC3)cs2)s1
InChIInChI=1S/C28H35FN2O2S2/c1-19-5-14-24(35-19)17-31(16-15-26(32)33-28(2,3)4)27-30-25(18-34-27)22-8-6-20(7-9-22)21-10-12-23(29)13-11-21/h5,10-14,18,20,22H,6-9,15-17H2,1-4H3
InChIKeyFOMYROKXSZWBPF-UHFFFAOYSA-N
MW514.73 g/mol
LogP7.83
Rot. Bonds8

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

tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate (PubChem CID 67178093) has the molecular formula C28H35FN2O2S2 and a molecular weight of 514.73 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate
PubChem CID67178093
Molecular FormulaC28H35FN2O2S2
Molecular Weight514.73 g/mol
Exact Mass514.21
IUPAC Nametert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate
SMILESCc1ccc(CN(CCC(=O)OC(C)(C)C)c2nc(C3CCC(c4ccc(F)cc4)CC3)cs2)s1
InChIInChI=1S/C28H35FN2O2S2/c1-19-5-14-24(35-19)17-31(16-15-26(32)33-28(2,3)4)27-30-25(18-34-27)22-8-6-20(7-9-22)21-10-12-23(29)13-11-21/h5,10-14,18,20,22H,6-9,15-17H2,1-4H3
InChIKeyFOMYROKXSZWBPF-UHFFFAOYSA-N
XLogP7.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate (CID 67178093) is tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate is Cc1ccc(CN(CCC(=O)OC(C)(C)C)c2nc(C3CCC(c4ccc(F)cc4)CC3)cs2)s1.
What is the InChIKey of tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate?
The InChIKey is FOMYROKXSZWBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O2S2/c1-19-5-14-24(35-19)17-31(16-15-26(32)33-28(2,3)4)27-30-25(18-34-27)22-8-6-20(7-9-22)21-10-12-23(29)13-11-21/h5,10-14,18,20,22H,6-9,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate?
tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate has a molecular weight of 514.73 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-(4-fluorophenyl)cyclohexyl]-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 67178093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).