N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide

C22H22N2O3S — CID 18160430

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2cccnc2Sc2ccccc2)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-24(15-16-11-12-19(26-2)20(14-16)27-3)22(25)18-10-7-13-23-21(18)28-17-8-5-4-6-9-17/h4-14H,15H2,1-3H3
InChIKeyITIVSTSMISXXPS-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.52
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 18160430) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID18160430
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2cccnc2Sc2ccccc2)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-24(15-16-11-12-19(26-2)20(14-16)27-3)22(25)18-10-7-13-23-21(18)28-17-8-5-4-6-9-17/h4-14H,15H2,1-3H3
InChIKeyITIVSTSMISXXPS-UHFFFAOYSA-N
XLogP4.52
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
CID 18153483
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 18111604
N-methyl-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 78770888
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(difluoromethylsulfanyl)-N-methylpyridine-3-carboxamide
CID 55380693
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
N-(furan-2-ylmethyl)-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
CID 18160453
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
CID 24660756
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
N-[(3-methoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 9112314
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 92683572

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide (CID 18160430) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide is COc1ccc(CN(C)C(=O)c2cccnc2Sc2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is ITIVSTSMISXXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-24(15-16-11-12-19(26-2)20(14-16)27-3)22(25)18-10-7-13-23-21(18)28-17-8-5-4-6-9-17/h4-14H,15H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 18160430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).