N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

C26H27N3O2S — CID 110232433

IUPACN-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C26H27N3O2S/c1-2-13-28-25(31)26(18-20-6-8-21(9-7-20)23-5-3-17-32-23)12-4-16-29(19-26)24(30)22-10-14-27-15-11-22/h2-3,5-11,14-15,17H,1,4,12-13,16,18-19H2,(H,28,31)
InChIKeyFZDCXHJYODPSAN-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.58
Rot. Bonds7

About N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 110232433) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID110232433
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C26H27N3O2S/c1-2-13-28-25(31)26(18-20-6-8-21(9-7-20)23-5-3-17-32-23)12-4-16-29(19-26)24(30)22-10-14-27-15-11-22/h2-3,5-11,14-15,17H,1,4,12-13,16,18-19H2,(H,28,31)
InChIKeyFZDCXHJYODPSAN-UHFFFAOYSA-N
XLogP4.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-prop-2-enyl-1-(pyridine-2-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548587
(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92548596
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083793
N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232378
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609519
(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548584
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110084020
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083794
(3S)-3-[(4-phenylphenyl)methyl]-1-propanoyl-N-prop-2-enylpiperidine-3-carboxamide
CID 92585106
(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92548710
(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586365
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 110232433) is N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccncc2)C1.
What is the InChIKey of N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is FZDCXHJYODPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-2-13-28-25(31)26(18-20-6-8-21(9-7-20)23-5-3-17-32-23)12-4-16-29(19-26)24(30)22-10-14-27-15-11-22/h2-3,5-11,14-15,17H,1,4,12-13,16,18-19H2,(H,28,31).
What are the key properties of N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).