3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide

C23H20N6OS — CID 66633776

IUPAC3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide
SMILESN#Cc1c(N)nc(SCc2cccc(C(=O)NCCN)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30)
InChIKeyVPILLSACNTZHIJ-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.05
Rot. Bonds7

About 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide

3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide (PubChem CID 66633776) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide.

Molecular Properties

Compound Name3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide
PubChem CID66633776
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide
SMILESN#Cc1c(N)nc(SCc2cccc(C(=O)NCCN)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30)
InChIKeyVPILLSACNTZHIJ-UHFFFAOYSA-N
XLogP3.05
TPSA141.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-2-((3,5-dicyano-6-(dimethylamino)-4-ethylpyridin-2-yl)thio)-2-phenylacetamide
CID 132233666
2-((6-(4-Aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl)thio)-2-phenylacetamide
CID 132233067
(Rac)-GSK-3484862
CID 132233424
(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
CID 132233544
N-(2-((8-butyl-5-cyano-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridin-6-yl)amino)ethyl)benzamide
CID 1899176
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-(4-fluorophenyl)pyridin-2-yl]sulfanyl}methyl)-N-[(2R)-2,3-dihydroxypropyl]benzenecarboxamide
CID 68602346
4-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-cyclopropylpyridine-2-carboxamide
CID 68613928
3-[(6-Amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzamide
CID 68615669
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]-N-(2-phenylethyl)acetamide
CID 660699
2-Amino-6-{[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-ethyl-3,5-pyridinedicarbonitrile
CID 1049791
US10975056, Example 50
CID 132232675

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide?
The IUPAC name of 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide (CID 66633776) is 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide.
What is the SMILES notation for 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide?
The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide is N#Cc1c(N)nc(SCc2cccc(C(=O)NCCN)c2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide?
The InChIKey is VPILLSACNTZHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c24-9-10-28-22(30)17-8-4-5-15(11-17)14-31-23-19(13-26)20(16-6-2-1-3-7-16)18(12-25)21(27)29-23/h1-8,11H,9-10,14,24H2,(H2,27,29)(H,28,30).
What are the key properties of 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide?
3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide has a molecular weight of 428.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide is sourced from PubChem (CID 66633776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).