2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H20F3N3OS — CID 178118893

IUPAC2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1ccccc1.c1nnc(CC2CCC2)s1
InChIInChI=1S/C15H10F3NO.C7H10N2S/c16-15(17,18)13-8-4-7-11-12(13)9-19(14(11)20)10-5-2-1-3-6-10;1-2-6(3-1)4-7-9-8-5-10-7/h1-8H,9H2;5-6H,1-4H2
InChIKeyKBYMRJMTCFPNRO-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.75
Rot. Bonds3

About 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118893) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118893
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CN1c1ccccc1.c1nnc(CC2CCC2)s1
InChIInChI=1S/C15H10F3NO.C7H10N2S/c16-15(17,18)13-8-4-7-11-12(13)9-19(14(11)20)10-5-2-1-3-6-10;1-2-6(3-1)4-7-9-8-5-10-7/h1-8H,9H2;5-6H,1-4H2
InChIKeyKBYMRJMTCFPNRO-UHFFFAOYSA-N
XLogP5.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350465
2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350467
2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360910
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1R)-1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118693
2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118734
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118750
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118826
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118858
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118931
6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118946
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178119105
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119123

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118893) is 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cccc(C(F)(F)F)c2CN1c1ccccc1.c1nnc(CC2CCC2)s1.
What is the InChIKey of 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is KBYMRJMTCFPNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO.C7H10N2S/c16-15(17,18)13-8-4-7-11-12(13)9-19(14(11)20)10-5-2-1-3-6-10;1-2-6(3-1)4-7-9-8-5-10-7/h1-8H,9H2;5-6H,1-4H2.
What are the key properties of 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 431.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).