N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide

C15H19N3OS2 — CID 17321092

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
SMILESCCC(C)Sc1nnc(NC(=O)Cc2ccc(C)cc2)s1
InChIInChI=1S/C15H19N3OS2/c1-4-11(3)20-15-18-17-14(21-15)16-13(19)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,16,17,19)
InChIKeyOWRHTCJHLPJLCD-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.92
Rot. Bonds6

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide (PubChem CID 17321092) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
PubChem CID17321092
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
SMILESCCC(C)Sc1nnc(NC(=O)Cc2ccc(C)cc2)s1
InChIInChI=1S/C15H19N3OS2/c1-4-11(3)20-15-18-17-14(21-15)16-13(19)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,16,17,19)
InChIKeyOWRHTCJHLPJLCD-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17320528
2-(4-phenylphenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100517523
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 17321843
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 5181575
(3R)-N-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483501
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17321342
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide (CID 17321092) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide is CCC(C)Sc1nnc(NC(=O)Cc2ccc(C)cc2)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide?
The InChIKey is OWRHTCJHLPJLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-4-11(3)20-15-18-17-14(21-15)16-13(19)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,16,17,19).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide has a molecular weight of 321.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 17321092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).