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

C18H16FN3OS2 — CID 55989333

IUPACN-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C18H16FN3OS2/c1-12-4-2-3-5-15(12)24-11-16-21-22-18(25-16)17(23)20-10-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyXCKBXTVSVOUCEB-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.21
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55989333) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55989333
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C18H16FN3OS2/c1-12-4-2-3-5-15(12)24-11-16-21-22-18(25-16)17(23)20-10-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyXCKBXTVSVOUCEB-UHFFFAOYSA-N
XLogP4.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
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-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593876
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33291838
5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351646
5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346979
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294554
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593628

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 55989333) is N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XCKBXTVSVOUCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c1-12-4-2-3-5-15(12)24-11-16-21-22-18(25-16)17(23)20-10-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55989333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).