N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide

C21H19ClN2O2S — CID 55767821

IUPACN-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCc2cc(Cl)ccc2OCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2O2S/c1-15(25)24-19-5-7-20(8-6-19)27-14-17-11-18(22)4-9-21(17)26-13-16-3-2-10-23-12-16/h2-12H,13-14H2,1H3,(H,24,25)
InChIKeyOYDLFMVBJQIVPP-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.56
Rot. Bonds7

About N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide

N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide (PubChem CID 55767821) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
PubChem CID55767821
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC NameN-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCc2cc(Cl)ccc2OCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2O2S/c1-15(25)24-19-5-7-20(8-6-19)27-14-17-11-18(22)4-9-21(17)26-13-16-3-2-10-23-12-16/h2-12H,13-14H2,1H3,(H,24,25)
InChIKeyOYDLFMVBJQIVPP-UHFFFAOYSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-methoxyphenyl]acetamide
CID 78895433
2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 60523061
3-[[4-chloro-2-(chloromethyl)phenoxy]methyl]pyridine
CID 39869127
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 43275372
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78863795
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542410
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)furan-2-carboxamide
CID 15605379
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 55856978
N-(4-acetamidophenyl)-2-(4-chlorophenyl)-3-pyridin-3-ylpropanamide
CID 110296801
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide (CID 55767821) is N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCc2cc(Cl)ccc2OCc2cccnc2)cc1.
What is the InChIKey of N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide?
The InChIKey is OYDLFMVBJQIVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-15(25)24-19-5-7-20(8-6-19)27-14-17-11-18(22)4-9-21(17)26-13-16-3-2-10-23-12-16/h2-12H,13-14H2,1H3,(H,24,25).
What are the key properties of N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide?
N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide has a molecular weight of 398.92 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 55767821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).