2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane

C26H31N5O2S — CID 142117529

IUPAC2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane
SMILESCC.[H]/N=C/c1c(N)ccn(C(C(=O)N2CCC(O)(c3ccccn3)CC2)c2ccccc2)c1=S
InChIInChI=1S/C24H25N5O2S.C2H6/c25-16-18-19(26)9-13-29(23(18)32)21(17-6-2-1-3-7-17)22(30)28-14-10-24(31,11-15-28)20-8-4-5-12-27-20;1-2/h1-9,12-13,16,21,25,31H,10-11,14-15,26H2;1-2H3/b25-16+;
InChIKeyFCKQTRPDNDLKOL-SRTPWMEPSA-N
MW477.63 g/mol
LogP4.32
Rot. Bonds5

About 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane

2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane (PubChem CID 142117529) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane.

Molecular Properties

Compound Name2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane
PubChem CID142117529
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane
SMILESCC.[H]/N=C/c1c(N)ccn(C(C(=O)N2CCC(O)(c3ccccn3)CC2)c2ccccc2)c1=S
InChIInChI=1S/C24H25N5O2S.C2H6/c25-16-18-19(26)9-13-29(23(18)32)21(17-6-2-1-3-7-17)22(30)28-14-10-24(31,11-15-28)20-8-4-5-12-27-20;1-2/h1-9,12-13,16,21,25,31H,10-11,14-15,26H2;1-2H3/b25-16+;
InChIKeyFCKQTRPDNDLKOL-SRTPWMEPSA-N
XLogP4.32
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(3-Hydroxy-3,3-diphenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 9889462
[4-(3-Hydroxy-3-phenyl-butyryl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10474804
2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-(1-pyridin-2-ylmethyl-piperidin-4-yl)-acetamide
CID 10836338
2-Cyclopentyl-2-hydroxy-2-phenyl-N-(1-pyridin-3-ylmethyl-piperidin-4-yl)-acetamide
CID 10572657
N-[1-(5-Amino-pyridin-2-ylmethyl)-piperidin-4-yl]-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10670961
2-Cyclopentyl-2-hydroxy-2-phenyl-N-(1-pyridin-2-ylmethyl-piperidin-4-yl)-acetamide
CID 11794901
[(4R,4aS,8aS)-4-hydroxy-4-pyridin-2-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
CID 54587107
US10239838, Example 26
CID 121413963
1-[4-(2-Hydroxy-2-phenylethyl)piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 53625067
1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione
CID 56756025
[4-(2,3-Dimethylphenyl)-4-hydroxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 72125097
5-{3-[4-Hydroxy-4-(5-methylpyridin-2-YL)piperidin-1-YL]-3-oxopropyl}imidazolidine-2,4-dione
CID 56755815

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane?
The IUPAC name of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane (CID 142117529) is 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane.
What is the SMILES notation for 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane?
The canonical SMILES for 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane is CC.[H]/N=C/c1c(N)ccn(C(C(=O)N2CCC(O)(c3ccccn3)CC2)c2ccccc2)c1=S.
What is the InChIKey of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane?
The InChIKey is FCKQTRPDNDLKOL-SRTPWMEPSA-N. The full InChI is InChI=1S/C24H25N5O2S.C2H6/c25-16-18-19(26)9-13-29(23(18)32)21(17-6-2-1-3-7-17)22(30)28-14-10-24(31,11-15-28)20-8-4-5-12-27-20;1-2/h1-9,12-13,16,21,25,31H,10-11,14-15,26H2;1-2H3/b25-16+;.
What are the key properties of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane?
2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane has a molecular weight of 477.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-phenylethanone;ethane is sourced from PubChem (CID 142117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).