[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H30F3N5OS — CID 3896179

IUPAC[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)n2)cc1
InChIInChI=1S/C27H30F3N5OS/c1-19-5-7-20(8-6-19)17-24-31-26(37-32-24)35-11-9-21(10-12-35)25(36)34-15-13-33(14-16-34)23-4-2-3-22(18-23)27(28,29)30/h2-8,18,21H,9-17H2,1H3
InChIKeyWTOZJSSDXIIKGN-UHFFFAOYSA-N
MW529.63 g/mol
LogP5.02
Rot. Bonds5

About [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3896179) has the molecular formula C27H30F3N5OS and a molecular weight of 529.63 g/mol. Its IUPAC name is [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3896179
Molecular FormulaC27H30F3N5OS
Molecular Weight529.63 g/mol
Exact Mass529.21
IUPAC Name[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cc2nsc(N3CCC(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)n2)cc1
InChIInChI=1S/C27H30F3N5OS/c1-19-5-7-20(8-6-19)17-24-31-26(37-32-24)35-11-9-21(10-12-35)25(36)34-15-13-33(14-16-34)23-4-2-3-22(18-23)27(28,29)30/h2-8,18,21H,9-17H2,1H3
InChIKeyWTOZJSSDXIIKGN-UHFFFAOYSA-N
XLogP5.02
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3896179) is [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1ccc(Cc2nsc(N3CCC(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)n2)cc1.
What is the InChIKey of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is WTOZJSSDXIIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5OS/c1-19-5-7-20(8-6-19)17-24-31-26(37-32-24)35-11-9-21(10-12-35)25(36)34-15-13-33(14-16-34)23-4-2-3-22(18-23)27(28,29)30/h2-8,18,21H,9-17H2,1H3.
What are the key properties of [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 529.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3896179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).