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

C16H20N4O4S — CID 46354580

IUPAC5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)CCc1nnc(C(=O)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C16H20N4O4S/c1-23-10-9-17-13(21)7-8-14-19-20-16(25-14)15(22)18-11-3-5-12(24-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyYJBXRCAZYXBZNB-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.49
Rot. Bonds9

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

5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354580) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354580
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)CCc1nnc(C(=O)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C16H20N4O4S/c1-23-10-9-17-13(21)7-8-14-19-20-16(25-14)15(22)18-11-3-5-12(24-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyYJBXRCAZYXBZNB-UHFFFAOYSA-N
XLogP1.49
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-5-[3-oxo-3-(2-phenylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354578
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92868127
5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354661
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320091
5-[3-(4-ethoxyanilino)-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354339
N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354488
N-(4-methoxyphenyl)-5-[[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319775
5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46354580) is 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COCCNC(=O)CCc1nnc(C(=O)Nc2ccc(OC)cc2)s1.
What is the InChIKey of 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YJBXRCAZYXBZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-23-10-9-17-13(21)7-8-14-19-20-16(25-14)15(22)18-11-3-5-12(24-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).