2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one

C26H31N5O4S — CID 90540967

IUPAC2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H31N5O4S/c1-28-26(33)31(22-10-4-2-5-11-22)24(27-28)21-9-8-16-29(19-21)25(32)20-12-14-23(15-13-20)36(34,35)30-17-6-3-7-18-30/h2,4-5,10-15,21H,3,6-9,16-19H2,1H3
InChIKeyGHRFHUVYSKQOON-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one

2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 90540967) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID90540967
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H31N5O4S/c1-28-26(33)31(22-10-4-2-5-11-22)24(27-28)21-9-8-16-29(19-21)25(32)20-12-14-23(15-13-20)36(34,35)30-17-6-3-7-18-30/h2,4-5,10-15,21H,3,6-9,16-19H2,1H3
InChIKeyGHRFHUVYSKQOON-UHFFFAOYSA-N
XLogP2.77
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90541010
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
5-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540913
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540711
2-methyl-5-[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 95193379
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 121117644
5-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540989
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 90540967) is 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is GHRFHUVYSKQOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-28-26(33)31(22-10-4-2-5-11-22)24(27-28)21-9-8-16-29(19-21)25(32)20-12-14-23(15-13-20)36(34,35)30-17-6-3-7-18-30/h2,4-5,10-15,21H,3,6-9,16-19H2,1H3.
What are the key properties of 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 509.63 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).