3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide

C23H18N4O2S — CID 56592179

IUPAC3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide
SMILESN#Cc1cnc(SCc2cccc(C(=O)NCCO)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C23H18N4O2S/c24-12-19-14-27-23(20(13-25)21(19)17-6-2-1-3-7-17)30-15-16-5-4-8-18(11-16)22(29)26-9-10-28/h1-8,11,14,28H,9-10,15H2,(H,26,29)
InChIKeyRYNDARWSEZMFCR-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.51
Rot. Bonds7

About 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide

3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 56592179) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide
PubChem CID56592179
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide
SMILESN#Cc1cnc(SCc2cccc(C(=O)NCCO)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C23H18N4O2S/c24-12-19-14-27-23(20(13-25)21(19)17-6-2-1-3-7-17)30-15-16-5-4-8-18(11-16)22(29)26-9-10-28/h1-8,11,14,28H,9-10,15H2,(H,26,29)
InChIKeyRYNDARWSEZMFCR-UHFFFAOYSA-N
XLogP3.51
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{[(3,5-Dicyano-6-{[(2R)-2,3-dihydroxypropyl]amino}-4-phenylpyridin-2-yl)sulfanyl]methyl}-benzenecarboxamide
CID 66631775
3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide
CID 66633776
3-({[6-Amino-3,5-dicyano-4-(4-fluorophenyl)pyridin-2-yl]sulfanyl}methyl)-N-[(2R)-2,3-dihydroxypropyl]benzenecarboxamide
CID 68602346
3-[(3,5-Dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzamide
CID 66631868
4-fluoro-N-[2-[[5-(4-fluorophenyl)-2-pyridinyl]sulfanyl]ethyl]benzamide
CID 178317599
3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-(2,3-dihydroxypropyl)benzamide
CID 77517306
ethene;N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
CID 143941083
3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-(3-hydroxypropyl)benzamide
CID 144304164
N-(2-methoxyethyl)-3-[3-methyl-2-[2-[5-(trifluoromethyl)-3-pyridinyl]ethylsulfanyl]phenyl]benzamide
CID 143941084
3-fluoro-5-[4-(2-hydroxyethylsulfanylmethyl)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 179004425
4-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)benzamide
CID 19079220
4-phenyl-N-(3-pyridin-2-ylsulfanylpropyl)benzamide;hydrochloride
CID 21753595

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide (CID 56592179) is 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide is N#Cc1cnc(SCc2cccc(C(=O)NCCO)c2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is RYNDARWSEZMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c24-12-19-14-27-23(20(13-25)21(19)17-6-2-1-3-7-17)30-15-16-5-4-8-18(11-16)22(29)26-9-10-28/h1-8,11,14,28H,9-10,15H2,(H,26,29).
What are the key properties of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 414.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 56592179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).