N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide

C21H22N4O4S — CID 46354581

IUPACN-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CCC(=O)NCc3ccccc3OC)s2)cc1
InChIInChI=1S/C21H22N4O4S/c1-28-16-9-7-15(8-10-16)23-20(27)21-25-24-19(30-21)12-11-18(26)22-13-14-5-3-4-6-17(14)29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBXBOJMSOVXUJIV-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.06
Rot. Bonds9

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

N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354581) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354581
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CCC(=O)NCc3ccccc3OC)s2)cc1
InChIInChI=1S/C21H22N4O4S/c1-28-16-9-7-15(8-10-16)23-20(27)21-25-24-19(30-21)12-11-18(26)22-13-14-5-3-4-6-17(14)29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBXBOJMSOVXUJIV-UHFFFAOYSA-N
XLogP3.06
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354742
N-(4-methoxyphenyl)-5-[[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319775
N-(4-fluorophenyl)-5-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319931
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
5-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazole-2-carboxamide;hydrochloride
CID 146062440
5-N-[(2-chlorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353628
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (CID 46354581) is N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CCC(=O)NCc3ccccc3OC)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BXBOJMSOVXUJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-28-16-9-7-15(8-10-16)23-20(27)21-25-24-19(30-21)12-11-18(26)22-13-14-5-3-4-6-17(14)29-2/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).