5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H22N4O4S2 — CID 46327875

IUPAC5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(C(=O)Nc3ccc(C)cc3)s2)c(OC)c1
InChIInChI=1S/C21H22N4O4S2/c1-13-4-7-15(8-5-13)23-19(27)20-24-25-21(31-20)30-12-18(26)22-11-14-6-9-16(28-2)10-17(14)29-3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyWIWWEJKOLAXEOO-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.52
Rot. Bonds9

About 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327875) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327875
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(C(=O)Nc3ccc(C)cc3)s2)c(OC)c1
InChIInChI=1S/C21H22N4O4S2/c1-13-4-7-15(8-5-13)23-19(27)20-24-25-21(31-20)30-12-18(26)22-11-14-6-9-16(28-2)10-17(14)29-3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyWIWWEJKOLAXEOO-UHFFFAOYSA-N
XLogP3.52
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327874
5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327859
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619175
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2689529
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327875) is 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(CNC(=O)CSc2nnc(C(=O)Nc3ccc(C)cc3)s2)c(OC)c1.
What is the InChIKey of 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WIWWEJKOLAXEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13-4-7-15(8-5-13)23-19(27)20-24-25-21(31-20)30-12-18(26)22-11-14-6-9-16(28-2)10-17(14)29-3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).