[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C24H26F3N5O2S2 — CID 58002682

IUPAC[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(CSc3ncc[nH]3)cs2)C1
InChIInChI=1S/C24H26F3N5O2S2/c25-24(26,27)19-3-1-16(2-4-19)17-11-18(13-32(12-17)23(33)31-7-9-34-10-8-31)21-30-20(14-35-21)15-36-22-28-5-6-29-22/h1-6,14,17-18H,7-13,15H2,(H,28,29)
InChIKeyCXBAJGQPPQCPPI-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.20
Rot. Bonds5

About [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 58002682) has the molecular formula C24H26F3N5O2S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID58002682
Molecular FormulaC24H26F3N5O2S2
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC Name[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(CSc3ncc[nH]3)cs2)C1
InChIInChI=1S/C24H26F3N5O2S2/c25-24(26,27)19-3-1-16(2-4-19)17-11-18(13-32(12-17)23(33)31-7-9-34-10-8-31)21-30-20(14-35-21)15-36-22-28-5-6-29-22/h1-6,14,17-18H,7-13,15H2,(H,28,29)
InChIKeyCXBAJGQPPQCPPI-UHFFFAOYSA-N
XLogP5.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 58002682) is [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(CSc3ncc[nH]3)cs2)C1.
What is the InChIKey of [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CXBAJGQPPQCPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S2/c25-24(26,27)19-3-1-16(2-4-19)17-11-18(13-32(12-17)23(33)31-7-9-34-10-8-31)21-30-20(14-35-21)15-36-22-28-5-6-29-22/h1-6,14,17-18H,7-13,15H2,(H,28,29).
What are the key properties of [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 537.63 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58002682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).