5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

C16H19ClN4O3S — CID 46319884

IUPAC5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C16H19ClN4O3S/c1-2-3-7-18-13(22)9-24-10-14-20-21-16(25-14)15(23)19-12-6-4-5-11(17)8-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyAWTJXHZEPAOYOK-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.88
Rot. Bonds9

About 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319884) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319884
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C16H19ClN4O3S/c1-2-3-7-18-13(22)9-24-10-14-20-21-16(25-14)15(23)19-12-6-4-5-11(17)8-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyAWTJXHZEPAOYOK-UHFFFAOYSA-N
XLogP2.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-5-[[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319863
N-(3-chlorophenyl)-5-[[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319897
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
N-(3-chlorophenyl)-5-[[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 50777415
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
N-(3-fluorophenyl)-5-[[2-oxo-2-(2-piperidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320035
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393
2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353792
5-[[2-(3-morpholin-4-ylpropylamino)-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319982
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46319884) is 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCCCNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AWTJXHZEPAOYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-2-3-7-18-13(22)9-24-10-14-20-21-16(25-14)15(23)19-12-6-4-5-11(17)8-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 382.87 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).