N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

C26H23N3O2S — CID 177019387

IUPACN-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc(-c3ccnc(-c4ccccc4O)c3)ccn2)ccc1C
InChIInChI=1S/C26H23N3O2S/c1-17-7-8-20(15-25(17)32-2)26(31)29-16-21-13-18(9-11-27-21)19-10-12-28-23(14-19)22-5-3-4-6-24(22)30/h3-15,30H,16H2,1-2H3,(H,29,31)
InChIKeyBGKLEHFJFSANMR-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.48
Rot. Bonds6

About N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (PubChem CID 177019387) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
PubChem CID177019387
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC NameN-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc(-c3ccnc(-c4ccccc4O)c3)ccn2)ccc1C
InChIInChI=1S/C26H23N3O2S/c1-17-7-8-20(15-25(17)32-2)26(31)29-16-21-13-18(9-11-27-21)19-10-12-28-23(14-19)22-5-3-4-6-24(22)30/h3-15,30H,16H2,1-2H3,(H,29,31)
InChIKeyBGKLEHFJFSANMR-UHFFFAOYSA-N
XLogP5.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515
N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019605
2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
CID 177019495
N-[[4-[3-[6-(dimethylamino)-2-pyridinyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019434
N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019310
(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019493
4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
N-[[4-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 177019414
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
CID 177019469
CID 176665731
CID 176665731

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The IUPAC name of N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (CID 177019387) is N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The canonical SMILES for N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is CSc1cc(C(=O)NCc2cc(-c3ccnc(-c4ccccc4O)c3)ccn2)ccc1C.
What is the InChIKey of N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The InChIKey is BGKLEHFJFSANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-17-7-8-20(15-25(17)32-2)26(31)29-16-21-13-18(9-11-27-21)19-10-12-28-23(14-19)22-5-3-4-6-24(22)30/h3-15,30H,16H2,1-2H3,(H,29,31).
What are the key properties of N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide has a molecular weight of 441.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is sourced from PubChem (CID 177019387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).