(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C26H27N5O2 — CID 92548623

IUPAC(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C26H27N5O2/c1-2-11-30-25(33)26(10-5-16-31(19-26)24(32)23-18-28-14-15-29-23)17-21-6-3-4-7-22(21)20-8-12-27-13-9-20/h2-4,6-9,12-15,18H,1,5,10-11,16-17,19H2,(H,30,33)/t26-/m0/s1
InChIKeyVZBRSQZQNJGMCS-SANMLTNESA-N
MW441.54 g/mol
LogP3.31
Rot. Bonds7

About (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92548623) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92548623
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C26H27N5O2/c1-2-11-30-25(33)26(10-5-16-31(19-26)24(32)23-18-28-14-15-29-23)17-21-6-3-4-7-22(21)20-8-12-27-13-9-20/h2-4,6-9,12-15,18H,1,5,10-11,16-17,19H2,(H,30,33)/t26-/m0/s1
InChIKeyVZBRSQZQNJGMCS-SANMLTNESA-N
XLogP3.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548584
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
3-[[2-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110232781
(3R)-1-propanoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850919
(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide
CID 92548543
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
(3S)-N,N-dimethyl-3-[(2-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 92605059
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231726
1-(2-methylcyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231872
(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548557
(3S)-N-ethyl-1-(pyridine-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592082
(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92548596

Frequently Asked Questions

What is the IUPAC name of (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92548623) is (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1.
What is the InChIKey of (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VZBRSQZQNJGMCS-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-11-30-25(33)26(10-5-16-31(19-26)24(32)23-18-28-14-15-29-23)17-21-6-3-4-7-22(21)20-8-12-27-13-9-20/h2-4,6-9,12-15,18H,1,5,10-11,16-17,19H2,(H,30,33)/t26-/m0/s1.
What are the key properties of (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92548623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).