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

C21H21ClN4O4S — CID 46354742

IUPACN-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1
InChIInChI=1S/C21H21ClN4O4S/c1-29-16-6-7-17(30-2)13(10-16)12-23-18(27)8-9-19-25-26-21(31-19)20(28)24-15-5-3-4-14(22)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyDMMUNDOAILPCDR-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.71
Rot. Bonds9

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

N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354742) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354742
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1
InChIInChI=1S/C21H21ClN4O4S/c1-29-16-6-7-17(30-2)13(10-16)12-23-18(27)8-9-19-25-26-21(31-19)20(28)24-15-5-3-4-14(22)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyDMMUNDOAILPCDR-UHFFFAOYSA-N
XLogP3.71
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
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
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
2-(3-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 110779915
N-(3-chlorophenyl)-5-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354403
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801424
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (CID 46354742) is N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(OC)c(CNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DMMUNDOAILPCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-29-16-6-7-17(30-2)13(10-16)12-23-18(27)8-9-19-25-26-21(31-19)20(28)24-15-5-3-4-14(22)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).