N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C25H32N2O3S — CID 56555213

IUPACN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCc1ccc(CN2CCC(O)CC2)cc1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C25H32N2O3S/c28-21-11-13-27(14-12-21)17-20-9-7-19(8-10-20)16-26-25(29)23-5-1-2-6-24(23)31-18-22-4-3-15-30-22/h1-2,5-10,21-22,28H,3-4,11-18H2,(H,26,29)
InChIKeyNYCRGKKYMZFVMY-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.84
Rot. Bonds8

About N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 56555213) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID56555213
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCc1ccc(CN2CCC(O)CC2)cc1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C25H32N2O3S/c28-21-11-13-27(14-12-21)17-20-9-7-19(8-10-20)16-26-25(29)23-5-1-2-6-24(23)31-18-22-4-3-15-30-22/h1-2,5-10,21-22,28H,3-4,11-18H2,(H,26,29)
InChIKeyNYCRGKKYMZFVMY-UHFFFAOYSA-N
XLogP3.84
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
2-(oxolan-2-ylmethylsulfanyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585692
N-[(4-fluoro-3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 24584032
N-[[3-(ethylcarbamoyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55724333
N-(4-morpholin-4-ylbutyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55742331
2-benzyl-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 56552174
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55715342
2-(oxolan-2-ylmethylsulfanyl)-N-(2-phenylbutyl)benzamide
CID 43016040
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733413

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 56555213) is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is O=C(NCc1ccc(CN2CCC(O)CC2)cc1)c1ccccc1SCC1CCCO1.
What is the InChIKey of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is NYCRGKKYMZFVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c28-21-11-13-27(14-12-21)17-20-9-7-19(8-10-20)16-26-25(29)23-5-1-2-6-24(23)31-18-22-4-3-15-30-22/h1-2,5-10,21-22,28H,3-4,11-18H2,(H,26,29).
What are the key properties of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 440.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 56555213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).