5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

C22H26N4O5S — CID 55863025

IUPAC5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1
InChIInChI=1S/C22H26N4O5S/c1-14-4-6-19(27)20(12-14)32(30,31)26-10-8-25(9-11-26)21(28)7-5-17-15(2)18(13-23)22(29)24-16(17)3/h4,6,12,27H,5,7-11H2,1-3H3,(H,24,29)
InChIKeyZCRMIYWWMDXXBM-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.34
Rot. Bonds5

About 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 55863025) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID55863025
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1
InChIInChI=1S/C22H26N4O5S/c1-14-4-6-19(27)20(12-14)32(30,31)26-10-8-25(9-11-26)21(28)7-5-17-15(2)18(13-23)22(29)24-16(17)3/h4,6,12,27H,5,7-11H2,1-3H3,(H,24,29)
InChIKeyZCRMIYWWMDXXBM-UHFFFAOYSA-N
XLogP1.34
TPSA134.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 27799950
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile
CID 26766556
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46559612
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
4,6-dimethyl-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 41143827
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-(2H-triazol-4-ylmethyl)piperidin-1-yl]propyl]-1H-pyridine-3-carbonitrile
CID 167979455
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 9268152
4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride
CID 119260202
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
1-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 167829502
5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 97001515
8-ethyl-3-[2-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55862270

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 55863025) is 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1.
What is the InChIKey of 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ZCRMIYWWMDXXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14-4-6-19(27)20(12-14)32(30,31)26-10-8-25(9-11-26)21(28)7-5-17-15(2)18(13-23)22(29)24-16(17)3/h4,6,12,27H,5,7-11H2,1-3H3,(H,24,29).
What are the key properties of 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 458.54 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 55863025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).