[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C28H30F3N3O4S — CID 42629045

IUPAC[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(OC)c(-c2csc([C@H]3C[C@@H](c4ccc(C(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)n2)c1
InChIInChI=1S/C28H30F3N3O4S/c1-36-22-7-8-25(37-2)23(14-22)24-17-39-26(32-24)20-13-19(18-3-5-21(6-4-18)28(29,30)31)15-34(16-20)27(35)33-9-11-38-12-10-33/h3-8,14,17,19-20H,9-13,15-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyBSMZYXKVTLKRNN-UXHICEINSA-N
MW561.63 g/mol
LogP5.87
Rot. Bonds5

About [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 42629045) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID42629045
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC Name[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(OC)c(-c2csc([C@H]3C[C@@H](c4ccc(C(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)n2)c1
InChIInChI=1S/C28H30F3N3O4S/c1-36-22-7-8-25(37-2)23(14-22)24-17-39-26(32-24)20-13-19(18-3-5-21(6-4-18)28(29,30)31)15-34(16-20)27(35)33-9-11-38-12-10-33/h3-8,14,17,19-20H,9-13,15-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyBSMZYXKVTLKRNN-UXHICEINSA-N
XLogP5.87
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 42629045) is [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is COc1ccc(OC)c(-c2csc([C@H]3C[C@@H](c4ccc(C(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)n2)c1.
What is the InChIKey of [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is BSMZYXKVTLKRNN-UXHICEINSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-36-22-7-8-25(37-2)23(14-22)24-17-39-26(32-24)20-13-19(18-3-5-21(6-4-18)28(29,30)31)15-34(16-20)27(35)33-9-11-38-12-10-33/h3-8,14,17,19-20H,9-13,15-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 561.63 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42629045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).