N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide

C16H18N2O2S — CID 41086365

IUPACN-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide
SMILESCc1ccc(SCCCC(=O)NC2=C(C#N)CCO2)cc1
InChIInChI=1S/C16H18N2O2S/c1-12-4-6-14(7-5-12)21-10-2-3-15(19)18-16-13(11-17)8-9-20-16/h4-7H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyBLELSKKCOLBLKW-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.14
Rot. Bonds6

About N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide

N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 41086365) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide
PubChem CID41086365
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide
SMILESCc1ccc(SCCCC(=O)NC2=C(C#N)CCO2)cc1
InChIInChI=1S/C16H18N2O2S/c1-12-4-6-14(7-5-12)21-10-2-3-15(19)18-16-13(11-17)8-9-20-16/h4-7H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyBLELSKKCOLBLKW-UHFFFAOYSA-N
XLogP3.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-(4-cyano-2,3-dihydrofuran-5-yl)butanamide
CID 41272520
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
N-cyano-3-(4-methylphenyl)sulfanylpropanamide
CID 79194035
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
N-(4-methoxynaphthalen-1-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 8700318
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-4-methylphenyl)butanamide
CID 7979690
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
N-(cyclooctylideneamino)-3-(4-methylphenyl)sulfanylpropanamide
CID 126125374
4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100552715

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide?
The IUPAC name of N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide (CID 41086365) is N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide?
The canonical SMILES for N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide is Cc1ccc(SCCCC(=O)NC2=C(C#N)CCO2)cc1.
What is the InChIKey of N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide?
The InChIKey is BLELSKKCOLBLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-4-6-14(7-5-12)21-10-2-3-15(19)18-16-13(11-17)8-9-20-16/h4-7H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide?
N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 302.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,3-dihydrofuran-5-yl)-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).