3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

C26H21F3N4OS — CID 68643754

IUPAC3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)N(Cc2ccccc2)N=C1c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C26H21F3N4OS/c1-16-23(31-33(25(34)35-16)15-17-7-4-3-5-8-17)18-11-12-22-21(14-18)30-24(32(22)2)19-9-6-10-20(13-19)26(27,28)29/h3-14,16H,15H2,1-2H3
InChIKeyYFJVNPQLRBOAFQ-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.72
Rot. Bonds4

About 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 68643754) has the molecular formula C26H21F3N4OS and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
PubChem CID68643754
Molecular FormulaC26H21F3N4OS
Molecular Weight494.54 g/mol
Exact Mass494.14
IUPAC Name3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)N(Cc2ccccc2)N=C1c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C26H21F3N4OS/c1-16-23(31-33(25(34)35-16)15-17-7-4-3-5-8-17)18-11-12-22-21(14-18)30-24(32(22)2)19-9-6-10-20(13-19)26(27,28)29/h3-14,16H,15H2,1-2H3
InChIKeyYFJVNPQLRBOAFQ-UHFFFAOYSA-N
XLogP6.72
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643745
3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643801
tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate
CID 59569058
2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid
CID 68715914
N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
CID 68643737
2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide
CID 68643808
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 59569049
3-amino-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 176686122
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (CID 68643754) is 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is CC1SC(=O)N(Cc2ccccc2)N=C1c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2C.
What is the InChIKey of 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is YFJVNPQLRBOAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4OS/c1-16-23(31-33(25(34)35-16)15-17-7-4-3-5-8-17)18-11-12-22-21(14-18)30-24(32(22)2)19-9-6-10-20(13-19)26(27,28)29/h3-14,16H,15H2,1-2H3.
What are the key properties of 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 494.54 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 68643754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).