N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C23H23FN2O3S — CID 3519219

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2SCc2ccccc2F)cc1OC
InChIInChI=1S/C23H23FN2O3S/c1-28-20-10-9-16(14-21(20)29-2)11-13-25-22(27)18-7-5-12-26-23(18)30-15-17-6-3-4-8-19(17)24/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,27)
InChIKeyDWFPWGIXZIZSCV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.50
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 3519219) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID3519219
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2SCc2ccccc2F)cc1OC
InChIInChI=1S/C23H23FN2O3S/c1-28-20-10-9-16(14-21(20)29-2)11-13-25-22(27)18-7-5-12-26-23(18)30-15-17-6-3-4-8-19(17)24/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,27)
InChIKeyDWFPWGIXZIZSCV-UHFFFAOYSA-N
XLogP4.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
N-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carboxamide
CID 3375303
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648353
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 3519219) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2SCc2ccccc2F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is DWFPWGIXZIZSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-28-20-10-9-16(14-21(20)29-2)11-13-25-22(27)18-7-5-12-26-23(18)30-15-17-6-3-4-8-19(17)24/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 3519219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).