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

C21H18N4O2S2 — CID 36572520

IUPACN-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3cc(C)c4ccccc4n3)s2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-13-11-18(23-17-6-4-3-5-16(13)17)28-12-19-24-25-21(29-19)20(26)22-14-7-9-15(27-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyXVYHUZGRKJTBIJ-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.95
Rot. Bonds6

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

N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36572520) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID36572520
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3cc(C)c4ccccc4n3)s2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-13-11-18(23-17-6-4-3-5-16(13)17)28-12-19-24-25-21(29-19)20(26)22-14-7-9-15(27-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyXVYHUZGRKJTBIJ-UHFFFAOYSA-N
XLogP4.95
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36577501
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 2-cyclopropylquinoline-4-carboxylate
CID 55601388
N-(4-methoxyphenyl)-5-[[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319775
N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46518507
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 36572520) is N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CSc3cc(C)c4ccccc4n3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XVYHUZGRKJTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-13-11-18(23-17-6-4-3-5-16(13)17)28-12-19-24-25-21(29-19)20(26)22-14-7-9-15(27-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,26).
What are the key properties of N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36572520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).