N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C21H16F3N5OS2 — CID 46567203

IUPACN-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CSc3nc(C(F)(F)F)nc4ccccc34)s2)cc1
InChIInChI=1S/C21H16F3N5OS2/c1-12-6-8-13(9-7-12)10-25-17(30)19-29-28-16(32-19)11-31-18-14-4-2-3-5-15(14)26-20(27-18)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,30)
InChIKeyGXWXNZBFGIOKLE-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.03
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46567203) has the molecular formula C21H16F3N5OS2 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46567203
Molecular FormulaC21H16F3N5OS2
Molecular Weight475.52 g/mol
Exact Mass475.07
IUPAC NameN-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CSc3nc(C(F)(F)F)nc4ccccc34)s2)cc1
InChIInChI=1S/C21H16F3N5OS2/c1-12-6-8-13(9-7-12)10-25-17(30)19-29-28-16(32-19)11-31-18-14-4-2-3-5-15(14)26-20(27-18)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,30)
InChIKeyGXWXNZBFGIOKLE-UHFFFAOYSA-N
XLogP5.03
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593875
5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46567209
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46552947
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33343362
5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34966803
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46567203) is N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CSc3nc(C(F)(F)F)nc4ccccc34)s2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GXWXNZBFGIOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS2/c1-12-6-8-13(9-7-12)10-25-17(30)19-29-28-16(32-19)11-31-18-14-4-2-3-5-15(14)26-20(27-18)21(22,23)24/h2-9H,10-11H2,1H3,(H,25,30).
What are the key properties of N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46567203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).