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

C19H25N5OS2 — CID 16500070

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCNc1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)s1
InChIInChI=1S/C19H25N5OS2/c1-4-5-8-21-18-22-23-19(27-18)26-13-17(25)24(9-6-7-20)16-11-14(2)10-15(3)12-16/h10-12H,4-6,8-9,13H2,1-3H3,(H,21,22)
InChIKeyWBTXSSVMMQMXNF-UHFFFAOYSA-N
MW403.58 g/mol
LogP4.41
Rot. Bonds10

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 16500070) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID16500070
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCNc1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)s1
InChIInChI=1S/C19H25N5OS2/c1-4-5-8-21-18-22-23-19(27-18)26-13-17(25)24(9-6-7-20)16-11-14(2)10-15(3)12-16/h10-12H,4-6,8-9,13H2,1-3H3,(H,21,22)
InChIKeyWBTXSSVMMQMXNF-UHFFFAOYSA-N
XLogP4.41
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518851
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55375669
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47086590
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 16500058
N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 16500163
N,N-diethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115255
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 55401943
N-butyl-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9483703

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (CID 16500070) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is CCCCNc1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is WBTXSSVMMQMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS2/c1-4-5-8-21-18-22-23-19(27-18)26-13-17(25)24(9-6-7-20)16-11-14(2)10-15(3)12-16/h10-12H,4-6,8-9,13H2,1-3H3,(H,21,22).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 403.58 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 16500070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).