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

C21H22N4O3S — CID 53099821

IUPAC5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CCC(=O)NCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H22N4O3S/c1-14-3-8-16(9-4-14)23-20(27)21-25-24-19(29-21)13-22-18(26)12-7-15-5-10-17(28-2)11-6-15/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyCZLFFYFDITUYBL-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.36
Rot. Bonds8

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

5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53099821) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53099821
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CCC(=O)NCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H22N4O3S/c1-14-3-8-16(9-4-14)23-20(27)21-25-24-19(29-21)13-22-18(26)12-7-15-5-10-17(28-2)11-6-15/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyCZLFFYFDITUYBL-UHFFFAOYSA-N
XLogP3.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354339
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320178
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319810
N-(4-methoxyphenyl)-5-[[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319775
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330813

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53099821) is 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(CCC(=O)NCc2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CZLFFYFDITUYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-3-8-16(9-4-14)23-20(27)21-25-24-19(29-21)13-22-18(26)12-7-15-5-10-17(28-2)11-6-15/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53099821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).