(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide

C16H28N2OS — CID 142437304

IUPAC(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide
SMILESC/C=C(\SC)C(=O)NCCC1=CCCN(CCCC)C1
InChIInChI=1S/C16H28N2OS/c1-4-6-11-18-12-7-8-14(13-18)9-10-17-16(19)15(5-2)20-3/h5,8H,4,6-7,9-13H2,1-3H3,(H,17,19)/b15-5-
InChIKeySLGFZKRJMGOCBO-WCSRMQSCSA-N
MW296.48 g/mol
LogP3.19
Rot. Bonds8

About (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide

(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide (PubChem CID 142437304) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide
PubChem CID142437304
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide
SMILESC/C=C(\SC)C(=O)NCCC1=CCCN(CCCC)C1
InChIInChI=1S/C16H28N2OS/c1-4-6-11-18-12-7-8-14(13-18)9-10-17-16(19)15(5-2)20-3/h5,8H,4,6-7,9-13H2,1-3H3,(H,17,19)/b15-5-
InChIKeySLGFZKRJMGOCBO-WCSRMQSCSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide?
The IUPAC name of (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide (CID 142437304) is (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide.
What is the SMILES notation for (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide?
The canonical SMILES for (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide is C/C=C(\SC)C(=O)NCCC1=CCCN(CCCC)C1.
What is the InChIKey of (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide?
The InChIKey is SLGFZKRJMGOCBO-WCSRMQSCSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-4-6-11-18-12-7-8-14(13-18)9-10-17-16(19)15(5-2)20-3/h5,8H,4,6-7,9-13H2,1-3H3,(H,17,19)/b15-5-.
What are the key properties of (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide?
(Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide has a molecular weight of 296.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)ethyl]-2-methylsulfanylbut-2-enamide is sourced from PubChem (CID 142437304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).