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

C17H13F2N3OS2 — CID 33270894

IUPACN-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CSc2ccc(F)cc2)s1
InChIInChI=1S/C17H13F2N3OS2/c18-12-3-1-11(2-4-12)9-20-16(23)17-22-21-15(25-17)10-24-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23)
InChIKeyORYLQLKJKALCBN-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.04
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33270894) has the molecular formula C17H13F2N3OS2 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33270894
Molecular FormulaC17H13F2N3OS2
Molecular Weight377.44 g/mol
Exact Mass377.05
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(CSc2ccc(F)cc2)s1
InChIInChI=1S/C17H13F2N3OS2/c18-12-3-1-11(2-4-12)9-20-16(23)17-22-21-15(25-17)10-24-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23)
InChIKeyORYLQLKJKALCBN-UHFFFAOYSA-N
XLogP4.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351646
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-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294554
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33274944
5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346979
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593876
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593628
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 33270894) is N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(CSc2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ORYLQLKJKALCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3OS2/c18-12-3-1-11(2-4-12)9-20-16(23)17-22-21-15(25-17)10-24-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 4.04, 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-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33270894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).