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

C29H27F3N4OS — CID 68643801

IUPAC3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(C3=NN(Cc4ccc(C(C)(C)C)cc4)C(=O)SC3)ccc21
InChIInChI=1S/C29H27F3N4OS/c1-28(2,3)21-11-8-18(9-12-21)16-36-27(37)38-17-24(34-36)19-10-13-25-23(15-19)33-26(35(25)4)20-6-5-7-22(14-20)29(30,31)32/h5-15H,16-17H2,1-4H3
InChIKeyVOYRYNCODPIMLX-UHFFFAOYSA-N
MW536.62 g/mol
LogP7.63
Rot. Bonds4

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

3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 68643801) has the molecular formula C29H27F3N4OS and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
PubChem CID68643801
Molecular FormulaC29H27F3N4OS
Molecular Weight536.62 g/mol
Exact Mass536.19
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(C3=NN(Cc4ccc(C(C)(C)C)cc4)C(=O)SC3)ccc21
InChIInChI=1S/C29H27F3N4OS/c1-28(2,3)21-11-8-18(9-12-21)16-36-27(37)38-17-24(34-36)19-10-13-25-23(15-19)33-26(35(25)4)20-6-5-7-22(14-20)29(30,31)32/h5-15H,16-17H2,1-4H3
InChIKeyVOYRYNCODPIMLX-UHFFFAOYSA-N
XLogP7.63
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.63
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

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
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
3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643754
ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate
CID 91472582
3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643745
3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643904
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide
CID 143804859
3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
CID 46202691
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile
CID 163275992
2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 11085932
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (CID 68643801) is 3-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is Cn1c(-c2cccc(C(F)(F)F)c2)nc2cc(C3=NN(Cc4ccc(C(C)(C)C)cc4)C(=O)SC3)ccc21.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is VOYRYNCODPIMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4OS/c1-28(2,3)21-11-8-18(9-12-21)16-36-27(37)38-17-24(34-36)19-10-13-25-23(15-19)33-26(35(25)4)20-6-5-7-22(14-20)29(30,31)32/h5-15H,16-17H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 536.62 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 68643801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).