3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide

C14H25N3OS — CID 71874736

IUPAC3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
SMILESCCCCSCCC(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C14H25N3OS/c1-3-4-10-19-11-5-13(18)16-14(12-15)6-8-17(2)9-7-14/h3-11H2,1-2H3,(H,16,18)
InChIKeyGWBZAWRMMJNNSD-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.01
Rot. Bonds7

About 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide

3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide (PubChem CID 71874736) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
PubChem CID71874736
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
SMILESCCCCSCCC(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C14H25N3OS/c1-3-4-10-19-11-5-13(18)16-14(12-15)6-8-17(2)9-7-14/h3-11H2,1-2H3,(H,16,18)
InChIKeyGWBZAWRMMJNNSD-UHFFFAOYSA-N
XLogP2.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide?
The IUPAC name of 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide (CID 71874736) is 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide is CCCCSCCC(=O)NC1(C#N)CCN(C)CC1.
What is the InChIKey of 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide?
The InChIKey is GWBZAWRMMJNNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-3-4-10-19-11-5-13(18)16-14(12-15)6-8-17(2)9-7-14/h3-11H2,1-2H3,(H,16,18).
What are the key properties of 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide?
3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide has a molecular weight of 283.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 71874736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).