N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide

C26H29N3O2S — CID 42463025

IUPACN-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
SMILESCSc1cccc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1
InChIInChI=1S/C26H29N3O2S/c1-32-25-7-4-5-20(17-25)18-28-26(30)21-8-10-23(11-9-21)31-24-12-15-29(16-13-24)19-22-6-2-3-14-27-22/h2-11,14,17,24H,12-13,15-16,18-19H2,1H3,(H,28,30)
InChIKeyUYUYTEGUHIZJOC-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.78
Rot. Bonds8

About N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide

N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide (PubChem CID 42463025) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
PubChem CID42463025
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
SMILESCSc1cccc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1
InChIInChI=1S/C26H29N3O2S/c1-32-25-7-4-5-20(17-25)18-28-26(30)21-8-10-23(11-9-21)31-24-12-15-29(16-13-24)19-22-6-2-3-14-27-22/h2-11,14,17,24H,12-13,15-16,18-19H2,1H3,(H,28,30)
InChIKeyUYUYTEGUHIZJOC-UHFFFAOYSA-N
XLogP4.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide (CID 42463025) is N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide is CSc1cccc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide?
The InChIKey is UYUYTEGUHIZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-32-25-7-4-5-20(17-25)18-28-26(30)21-8-10-23(11-9-21)31-24-12-15-29(16-13-24)19-22-6-2-3-14-27-22/h2-11,14,17,24H,12-13,15-16,18-19H2,1H3,(H,28,30).
What are the key properties of N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide?
N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide has a molecular weight of 447.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 42463025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).