1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one

C21H23N3O2S — CID 156609316

IUPAC1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2cccnc2SCC=Cc2ccccc2)CC1=O
InChIInChI=1S/C21H23N3O2S/c1-2-23-13-14-24(16-19(23)25)21(26)18-11-6-12-22-20(18)27-15-7-10-17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3
InChIKeyOKJMHQPXCIQXCU-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.19
Rot. Bonds6

About 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one

1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one (PubChem CID 156609316) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
PubChem CID156609316
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2cccnc2SCC=Cc2ccccc2)CC1=O
InChIInChI=1S/C21H23N3O2S/c1-2-23-13-14-24(16-19(23)25)21(26)18-11-6-12-22-20(18)27-15-7-10-17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3
InChIKeyOKJMHQPXCIQXCU-UHFFFAOYSA-N
XLogP3.19
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175642149
(6-hydroxy-1,4-oxazepan-4-yl)-[2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-pyridinyl]methanone
CID 70787978
[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone
CID 74229101
1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 86806354
4-(2-cyclopropylpyridine-3-carbonyl)-1-phenylpiperazin-2-one
CID 127881306
ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
1-methyl-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one
CID 29149627
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172
[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 133268360
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 91774525
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one?
The IUPAC name of 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one (CID 156609316) is 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one?
The canonical SMILES for 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one is CCN1CCN(C(=O)c2cccnc2SCC=Cc2ccccc2)CC1=O.
What is the InChIKey of 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one?
The InChIKey is OKJMHQPXCIQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-23-13-14-24(16-19(23)25)21(26)18-11-6-12-22-20(18)27-15-7-10-17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3.
What are the key properties of 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one?
1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one has a molecular weight of 381.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(3-phenylprop-2-enylsulfanyl)pyridine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 156609316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).