5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H13F2N3O2S2 — CID 36583151

IUPAC5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3ccc(F)cc3F)s2)cc1
InChIInChI=1S/C17H13F2N3O2S2/c1-24-12-5-3-11(4-6-12)20-16(23)17-22-21-15(26-17)9-25-14-7-2-10(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,23)
InChIKeyKHASGKHOOFIPLB-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.37
Rot. Bonds6

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

5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36583151) has the molecular formula C17H13F2N3O2S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID36583151
Molecular FormulaC17H13F2N3O2S2
Molecular Weight393.44 g/mol
Exact Mass393.04
IUPAC Name5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3ccc(F)cc3F)s2)cc1
InChIInChI=1S/C17H13F2N3O2S2/c1-24-12-5-3-11(4-6-12)20-16(23)17-22-21-15(26-17)9-25-14-7-2-10(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,23)
InChIKeyKHASGKHOOFIPLB-UHFFFAOYSA-N
XLogP4.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36577501
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787
5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86949909
N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36572520
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
5-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319383
5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 43048714
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 36583151) is 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CSc3ccc(F)cc3F)s2)cc1.
What is the InChIKey of 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KHASGKHOOFIPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2S2/c1-24-12-5-3-11(4-6-12)20-16(23)17-22-21-15(26-17)9-25-14-7-2-10(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36583151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).