2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide

C18H26N4OS2 — CID 16500058

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)NC(CC)c2ccc(C)cc2)s1
InChIInChI=1S/C18H26N4OS2/c1-4-6-11-19-17-21-22-18(25-17)24-12-16(23)20-15(5-2)14-9-7-13(3)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyPTHVNNJMRYLLJV-UHFFFAOYSA-N
MW378.57 g/mol
LogP4.42
Rot. Bonds10

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide (PubChem CID 16500058) has the molecular formula C18H26N4OS2 and a molecular weight of 378.57 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
PubChem CID16500058
Molecular FormulaC18H26N4OS2
Molecular Weight378.57 g/mol
Exact Mass378.15
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)NC(CC)c2ccc(C)cc2)s1
InChIInChI=1S/C18H26N4OS2/c1-4-6-11-19-17-21-22-18(25-17)24-12-16(23)20-15(5-2)14-9-7-13(3)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyPTHVNNJMRYLLJV-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 54.42
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-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589017
N-pentan-2-yl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115257
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2103753
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 16500089
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903
N-[1-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 78811979
N-[(2S)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696029
N-[(2R)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696028
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
N-(1,2-diphenylethyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18092540
4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 9105285

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide (CID 16500058) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide is CCCCNc1nnc(SCC(=O)NC(CC)c2ccc(C)cc2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide?
The InChIKey is PTHVNNJMRYLLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2/c1-4-6-11-19-17-21-22-18(25-17)24-12-16(23)20-15(5-2)14-9-7-13(3)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,23).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide has a molecular weight of 378.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 16500058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).