4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide

C25H30N4O3S2 — CID 53139475

IUPAC4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide
SMILESCSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1
InChIInChI=1S/C25H30N4O3S2/c1-18-24(34(31,32)28-15-7-4-8-16-28)19(2)29(27-18)17-20-11-13-21(14-12-20)25(30)26-22-9-5-6-10-23(22)33-3/h5-6,9-14H,4,7-8,15-17H2,1-3H3,(H,26,30)
InChIKeyXLBJLMSZTOBEQT-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.70
Rot. Bonds7

About 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide

4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide (PubChem CID 53139475) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide
PubChem CID53139475
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide
SMILESCSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1
InChIInChI=1S/C25H30N4O3S2/c1-18-24(34(31,32)28-15-7-4-8-16-28)19(2)29(27-18)17-20-11-13-21(14-12-20)25(30)26-22-9-5-6-10-23(22)33-3/h5-6,9-14H,4,7-8,15-17H2,1-3H3,(H,26,30)
InChIKeyXLBJLMSZTOBEQT-UHFFFAOYSA-N
XLogP4.70
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 53139572
N-(2,4-dimethylphenyl)-4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]benzamide
CID 53139440
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 53139433
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
CID 53139570
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-methylphenyl)benzamide
CID 53139500
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(3-ethylphenyl)benzamide
CID 53139585
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139579
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139483
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139538
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53139514
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139501

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide (CID 53139475) is 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide is CSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide?
The InChIKey is XLBJLMSZTOBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-18-24(34(31,32)28-15-7-4-8-16-28)19(2)29(27-18)17-20-11-13-21(14-12-20)25(30)26-22-9-5-6-10-23(22)33-3/h5-6,9-14H,4,7-8,15-17H2,1-3H3,(H,26,30).
What are the key properties of 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide?
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide has a molecular weight of 498.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 53139475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).