N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide

C15H15N3O2S — CID 106922534

IUPACN-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
SMILESCc1coc(SCCCC(=O)Nc2ccccc2C#N)n1
InChIInChI=1S/C15H15N3O2S/c1-11-10-20-15(17-11)21-8-4-7-14(19)18-13-6-3-2-5-12(13)9-16/h2-3,5-6,10H,4,7-8H2,1H3,(H,18,19)
InChIKeyQLNBVUIILYAGPM-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.37
Rot. Bonds6

About N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide

N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide (PubChem CID 106922534) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
PubChem CID106922534
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
SMILESCc1coc(SCCCC(=O)Nc2ccccc2C#N)n1
InChIInChI=1S/C15H15N3O2S/c1-11-10-20-15(17-11)21-8-4-7-14(19)18-13-6-3-2-5-12(13)9-16/h2-3,5-6,10H,4,7-8H2,1H3,(H,18,19)
InChIKeyQLNBVUIILYAGPM-UHFFFAOYSA-N
XLogP3.37
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 63380899
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CID 28982248
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(2-cyanophenyl)-3-hydroxypropanamide
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N-(2-cyanophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4139269
N-(2-cyanophenyl)-4-propan-2-ylsulfonylbutanamide
CID 64692660
N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554
N-(2-cyanophenyl)-4-(2-fluorophenoxy)butanamide
CID 43824295
N-(2-cyanophenyl)-4-hexoxybutanamide
CID 43128141
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CID 63659032

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide (CID 106922534) is N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide is Cc1coc(SCCCC(=O)Nc2ccccc2C#N)n1.
What is the InChIKey of N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
The InChIKey is QLNBVUIILYAGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-11-10-20-15(17-11)21-8-4-7-14(19)18-13-6-3-2-5-12(13)9-16/h2-3,5-6,10H,4,7-8H2,1H3,(H,18,19).
What are the key properties of N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide?
N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide has a molecular weight of 301.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 106922534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).