N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide

C14H16N2O2S — CID 79326511

IUPACN-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
SMILESN#Cc1cccc(NC(=O)CCCSC2COC2)c1
InChIInChI=1S/C14H16N2O2S/c15-8-11-3-1-4-12(7-11)16-14(17)5-2-6-19-13-9-18-10-13/h1,3-4,7,13H,2,5-6,9-10H2,(H,16,17)
InChIKeyWIIKXFMPCDMXAG-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.41
Rot. Bonds6

About N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide

N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide (PubChem CID 79326511) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
PubChem CID79326511
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide
SMILESN#Cc1cccc(NC(=O)CCCSC2COC2)c1
InChIInChI=1S/C14H16N2O2S/c15-8-11-3-1-4-12(7-11)16-14(17)5-2-6-19-13-9-18-10-13/h1,3-4,7,13H,2,5-6,9-10H2,(H,16,17)
InChIKeyWIIKXFMPCDMXAG-UHFFFAOYSA-N
XLogP2.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.41
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-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
N-(3-cyanophenyl)octanamide
CID 4958584
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
N-(3-cyanophenyl)-4-(2-cyclopropylethoxy)butanamide
CID 106201586
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
N-(3-cyanophenyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanamide
CID 62255609
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
The IUPAC name of N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide (CID 79326511) is N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide is N#Cc1cccc(NC(=O)CCCSC2COC2)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
The InChIKey is WIIKXFMPCDMXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-8-11-3-1-4-12(7-11)16-14(17)5-2-6-19-13-9-18-10-13/h1,3-4,7,13H,2,5-6,9-10H2,(H,16,17).
What are the key properties of N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide?
N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide has a molecular weight of 276.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(oxetan-3-ylsulfanyl)butanamide is sourced from PubChem (CID 79326511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).