2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C30H30F3N5OS — CID 3459039

IUPAC2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(Cc2nsc(N(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H30F3N5OS/c1-22-10-12-23(13-11-22)18-27-34-29(40-35-27)38(20-24-6-3-2-4-7-24)21-28(39)37-16-14-36(15-17-37)26-9-5-8-25(19-26)30(31,32)33/h2-13,19H,14-18,20-21H2,1H3
InChIKeyJKVDIIJDDRHTIV-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.81
Rot. Bonds8

About 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 3459039) has the molecular formula C30H30F3N5OS and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID3459039
Molecular FormulaC30H30F3N5OS
Molecular Weight565.67 g/mol
Exact Mass565.21
IUPAC Name2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(Cc2nsc(N(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H30F3N5OS/c1-22-10-12-23(13-11-22)18-27-34-29(40-35-27)38(20-24-6-3-2-4-7-24)21-28(39)37-16-14-36(15-17-37)26-9-5-8-25(19-26)30(31,32)33/h2-13,19H,14-18,20-21H2,1H3
InChIKeyJKVDIIJDDRHTIV-UHFFFAOYSA-N
XLogP5.81
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 3459039) is 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Cc1ccc(Cc2nsc(N(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is JKVDIIJDDRHTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5OS/c1-22-10-12-23(13-11-22)18-27-34-29(40-35-27)38(20-24-6-3-2-4-7-24)21-28(39)37-16-14-36(15-17-37)26-9-5-8-25(19-26)30(31,32)33/h2-13,19H,14-18,20-21H2,1H3.
What are the key properties of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 565.67 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3459039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).