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

C26H31N3OS — CID 110083615

IUPACN-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C26H31N3OS/c1-2-14-28-25(30)26(12-16-29(17-13-26)20-22-9-5-6-15-27-22)19-21-8-3-4-10-23(21)24-11-7-18-31-24/h3-11,15,18H,2,12-14,16-17,19-20H2,1H3,(H,28,30)
InChIKeyQBOQSHPCEIBDGX-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.16
Rot. Bonds8

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

N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 110083615) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID110083615
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC NameN-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(Cc2ccccn2)CC1
InChIInChI=1S/C26H31N3OS/c1-2-14-28-25(30)26(12-16-29(17-13-26)20-22-9-5-6-15-27-22)19-21-8-3-4-10-23(21)24-11-7-18-31-24/h3-11,15,18H,2,12-14,16-17,19-20H2,1H3,(H,28,30)
InChIKeyQBOQSHPCEIBDGX-UHFFFAOYSA-N
XLogP5.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (CID 110083615) is N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is CCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(Cc2ccccn2)CC1.
What is the InChIKey of N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is QBOQSHPCEIBDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-2-14-28-25(30)26(12-16-29(17-13-26)20-22-9-5-6-15-27-22)19-21-8-3-4-10-23(21)24-11-7-18-31-24/h3-11,15,18H,2,12-14,16-17,19-20H2,1H3,(H,28,30).
What are the key properties of N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(pyridin-2-ylmethyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 110083615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).