N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide

C26H29N3OS — CID 110083793

IUPACN-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H29N3OS/c1-2-13-28-25(30)26(11-16-29(17-12-26)20-22-9-14-27-15-10-22)19-21-5-7-23(8-6-21)24-4-3-18-31-24/h2-10,14-15,18H,1,11-13,16-17,19-20H2,(H,28,30)
InChIKeyGTIVYPUVIQQHMF-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.94
Rot. Bonds8

About N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide

N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 110083793) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID110083793
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC NameN-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H29N3OS/c1-2-13-28-25(30)26(11-16-29(17-12-26)20-22-9-14-27-15-10-22)19-21-5-7-23(8-6-21)24-4-3-18-31-24/h2-10,14-15,18H,1,11-13,16-17,19-20H2,(H,28,30)
InChIKeyGTIVYPUVIQQHMF-UHFFFAOYSA-N
XLogP4.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (CID 110083793) is N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is GTIVYPUVIQQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-2-13-28-25(30)26(11-16-29(17-12-26)20-22-9-14-27-15-10-22)19-21-5-7-23(8-6-21)24-4-3-18-31-24/h2-10,14-15,18H,1,11-13,16-17,19-20H2,(H,28,30).
What are the key properties of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 4.94, 8 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-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 110083793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).