N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide

C22H22N2O3S — CID 68516261

IUPACN-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide
SMILESCOc1cc(-c2ccncc2)ccc1C(=O)NC(CO)c1ccc(SC)cc1
InChIInChI=1S/C22H22N2O3S/c1-27-21-13-17(15-9-11-23-12-10-15)5-8-19(21)22(26)24-20(14-25)16-3-6-18(28-2)7-4-16/h3-13,20,25H,14H2,1-2H3,(H,24,26)
InChIKeyOQIPSXUJVWIJGS-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.94
Rot. Bonds7

About N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide

N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide (PubChem CID 68516261) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide
PubChem CID68516261
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide
SMILESCOc1cc(-c2ccncc2)ccc1C(=O)NC(CO)c1ccc(SC)cc1
InChIInChI=1S/C22H22N2O3S/c1-27-21-13-17(15-9-11-23-12-10-15)5-8-19(21)22(26)24-20(14-25)16-3-6-18(28-2)7-4-16/h3-13,20,25H,14H2,1-2H3,(H,24,26)
InChIKeyOQIPSXUJVWIJGS-UHFFFAOYSA-N
XLogP3.94
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide
CID 68513343
2-methoxy-N-[1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 74430495
2-methoxy-4-methylsulfanyl-N-propan-2-ylbenzamide
CID 669888
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 110004599
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methoxybenzamide
CID 39370043
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-4-methylsulfanylbenzamide
CID 885094
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662966
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-4-pyridin-4-ylbenzamide
CID 68515656
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
2-methoxy-N-(6-methylheptan-2-yl)-4-methylsulfanylbenzamide
CID 2915555
2-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 68512406
4-amino-2-methoxy-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 107207961

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide (CID 68516261) is N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide is COc1cc(-c2ccncc2)ccc1C(=O)NC(CO)c1ccc(SC)cc1.
What is the InChIKey of N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide?
The InChIKey is OQIPSXUJVWIJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-27-21-13-17(15-9-11-23-12-10-15)5-8-19(21)22(26)24-20(14-25)16-3-6-18(28-2)7-4-16/h3-13,20,25H,14H2,1-2H3,(H,24,26).
What are the key properties of N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide?
N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide has a molecular weight of 394.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 68516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).