N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C18H26N4O4S2 — CID 22518112

IUPACN-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)cc1
InChIInChI=1S/C18H26N4O4S2/c1-12(2)10-16(23)19-17-20-21-18(27-17)28(24,25)22(11-13(3)4)14-6-8-15(26-5)9-7-14/h6-9,12-13H,10-11H2,1-5H3,(H,19,20,23)
InChIKeyOJUGDJAEALAWBE-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.38
Rot. Bonds9

About N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 22518112) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID22518112
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC NameN-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)cc1
InChIInChI=1S/C18H26N4O4S2/c1-12(2)10-16(23)19-17-20-21-18(27-17)28(24,25)22(11-13(3)4)14-6-8-15(26-5)9-7-14/h6-9,12-13H,10-11H2,1-5H3,(H,19,20,23)
InChIKeyOJUGDJAEALAWBE-UHFFFAOYSA-N
XLogP3.38
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
1-(4-ethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6494531
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-(3-methylphenoxy)acetamide
CID 16017327
N-{5-[Methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-phenoxyacetamide
CID 16017379
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylbenzamide
CID 16017502
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-(4-fluorophenoxy)acetamide
CID 16017504
N-(4-methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 16032678
N-{5-[Methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-phenoxypropanamide
CID 22518014
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-3-methylbutanamide
CID 22518131
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}cyclohexanecarboxamide
CID 22518133

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 22518112) is N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is OJUGDJAEALAWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S2/c1-12(2)10-16(23)19-17-20-21-18(27-17)28(24,25)22(11-13(3)4)14-6-8-15(26-5)9-7-14/h6-9,12-13H,10-11H2,1-5H3,(H,19,20,23).
What are the key properties of N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 426.56 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)-(2-methylpropyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 22518112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).