N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide

C28H28N2O2S — CID 177019469

IUPACN-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
SMILESCOCSc1cc(C(=O)NCc2cc(-c3cccc(C4=CCCC=C4)c3)ccn2)ccc1C
InChIInChI=1S/C28H28N2O2S/c1-20-11-12-25(17-27(20)33-19-32-2)28(31)30-18-26-16-24(13-14-29-26)23-10-6-9-22(15-23)21-7-4-3-5-8-21/h4,6-17H,3,5,18-19H2,1-2H3,(H,30,31)
InChIKeyCYGJJDLRGHEVIH-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.42
Rot. Bonds8

About N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide

N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide (PubChem CID 177019469) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
PubChem CID177019469
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC NameN-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
SMILESCOCSc1cc(C(=O)NCc2cc(-c3cccc(C4=CCCC=C4)c3)ccn2)ccc1C
InChIInChI=1S/C28H28N2O2S/c1-20-11-12-25(17-27(20)33-19-32-2)28(31)30-18-26-16-24(13-14-29-26)23-10-6-9-22(15-23)21-7-4-3-5-8-21/h4,6-17H,3,5,18-19H2,1-2H3,(H,30,31)
InChIKeyCYGJJDLRGHEVIH-UHFFFAOYSA-N
XLogP6.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide with MolForge

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Related Compounds

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-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019493
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
N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019387
4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
CID 177019345
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
4-cyclohexa-1,5-dien-1-yl-2-(3-methylphenyl)pyridine
CID 144573791

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide?
The IUPAC name of N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide (CID 177019469) is N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide.
What is the SMILES notation for N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide?
The canonical SMILES for N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide is COCSc1cc(C(=O)NCc2cc(-c3cccc(C4=CCCC=C4)c3)ccn2)ccc1C.
What is the InChIKey of N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide?
The InChIKey is CYGJJDLRGHEVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-20-11-12-25(17-27(20)33-19-32-2)28(31)30-18-26-16-24(13-14-29-26)23-10-6-9-22(15-23)21-7-4-3-5-8-21/h4,6-17H,3,5,18-19H2,1-2H3,(H,30,31).
What are the key properties of N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide?
N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide has a molecular weight of 456.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide is sourced from PubChem (CID 177019469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).