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

C20H19ClN4O3S — CID 50801424

IUPAC5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(NC(=O)c2nnc(CCC(=O)Nc3cccc(Cl)c3C)s2)c1
InChIInChI=1S/C20H19ClN4O3S/c1-12-15(21)7-4-8-16(12)23-17(26)9-10-18-24-25-20(29-18)19(27)22-13-5-3-6-14(11-13)28-2/h3-8,11H,9-10H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyOOWRYTJTZVNYBD-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.33
Rot. Bonds7

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

5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50801424) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50801424
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Name5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(NC(=O)c2nnc(CCC(=O)Nc3cccc(Cl)c3C)s2)c1
InChIInChI=1S/C20H19ClN4O3S/c1-12-15(21)7-4-8-16(12)23-17(26)9-10-18-24-25-20(29-18)19(27)22-13-5-3-6-14(11-13)28-2/h3-8,11H,9-10H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyOOWRYTJTZVNYBD-UHFFFAOYSA-N
XLogP4.33
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393
N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354742
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367
N-(3-chlorophenyl)-5-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354403
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
N-(3-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354725
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 3164696
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50801424) is 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1cccc(NC(=O)c2nnc(CCC(=O)Nc3cccc(Cl)c3C)s2)c1.
What is the InChIKey of 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OOWRYTJTZVNYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-12-15(21)7-4-8-16(12)23-17(26)9-10-18-24-25-20(29-18)19(27)22-13-5-3-6-14(11-13)28-2/h3-8,11H,9-10H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50801424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).