N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide

C24H29N3O2S — CID 5151631

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)NCCC1=CCCCC1)NCCc1ccccc1
InChIInChI=1S/C24H29N3O2S/c28-22(25-16-13-19-8-3-1-4-9-19)18-30-24-21(12-7-15-27-24)23(29)26-17-14-20-10-5-2-6-11-20/h1,3-4,7-10,12,15H,2,5-6,11,13-14,16-18H2,(H,25,28)(H,26,29)
InChIKeyZJOAEJOHYHQEBS-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.15
Rot. Bonds10

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide (PubChem CID 5151631) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide
PubChem CID5151631
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)NCCC1=CCCCC1)NCCc1ccccc1
InChIInChI=1S/C24H29N3O2S/c28-22(25-16-13-19-8-3-1-4-9-19)18-30-24-21(12-7-15-27-24)23(29)26-17-14-20-10-5-2-6-11-20/h1,3-4,7-10,12,15H,2,5-6,11,13-14,16-18H2,(H,25,28)(H,26,29)
InChIKeyZJOAEJOHYHQEBS-UHFFFAOYSA-N
XLogP4.15
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 43300568
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N-[2-(cyclohexen-1-yl)ethyl]-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
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6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
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CID 835623
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
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N-[2-(cyclohexen-1-yl)ethyl]-2-(3-phenylpropylamino)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide (CID 5151631) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)NCCC1=CCCCC1)NCCc1ccccc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is ZJOAEJOHYHQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-22(25-16-13-19-8-3-1-4-9-19)18-30-24-21(12-7-15-27-24)23(29)26-17-14-20-10-5-2-6-11-20/h1,3-4,7-10,12,15H,2,5-6,11,13-14,16-18H2,(H,25,28)(H,26,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 5151631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).