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

C16H22N4O3S2 — CID 22517966

IUPACN-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1
InChIInChI=1S/C16H22N4O3S2/c1-4-8-14(21)17-15-18-19-16(24-15)25(22,23)20(11-12(2)3)13-9-6-5-7-10-13/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,17,18,21)
InChIKeyMIUJYNVDNYJBSC-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.13
Rot. Bonds8

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

N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 22517966) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID22517966
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1
InChIInChI=1S/C16H22N4O3S2/c1-4-8-14(21)17-15-18-19-16(24-15)25(22,23)20(11-12(2)3)13-9-6-5-7-10-13/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,17,18,21)
InChIKeyMIUJYNVDNYJBSC-UHFFFAOYSA-N
XLogP3.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 22517468
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylpropanamide
CID 22517984
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220493
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 5091069
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 8483165
3-Methyl-N-{5-[(2-methylpropyl)(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}butanamide
CID 16017303
N-{5-[(2-Methylpropyl)(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}cyclohexanecarboxamide
CID 16017320
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 16017321
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2,2-dimethylpropanamide
CID 16017325

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 22517966) is N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1.
What is the InChIKey of N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is MIUJYNVDNYJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-4-8-14(21)17-15-18-19-16(24-15)25(22,23)20(11-12(2)3)13-9-6-5-7-10-13/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,17,18,21).
What are the key properties of N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 382.51 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-methylpropyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 22517966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).