N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide

C21H25N5O3S — CID 121109995

IUPACN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1
InChIInChI=1S/C21H25N5O3S/c1-30(28,29)18-5-2-16(3-6-18)4-7-20(27)25-15-17-8-12-26(13-9-17)21-19(14-22)23-10-11-24-21/h2-3,5-6,10-11,17H,4,7-9,12-13,15H2,1H3,(H,25,27)
InChIKeyCSRLUAVJGSZBMG-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.72
Rot. Bonds7

About N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 121109995) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID121109995
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1
InChIInChI=1S/C21H25N5O3S/c1-30(28,29)18-5-2-16(3-6-18)4-7-20(27)25-15-17-8-12-26(13-9-17)21-19(14-22)23-10-11-24-21/h2-3,5-6,10-11,17H,4,7-9,12-13,15H2,1H3,(H,25,27)
InChIKeyCSRLUAVJGSZBMG-UHFFFAOYSA-N
XLogP1.72
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide (CID 121109995) is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1.
What is the InChIKey of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is CSRLUAVJGSZBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-30(28,29)18-5-2-16(3-6-18)4-7-20(27)25-15-17-8-12-26(13-9-17)21-19(14-22)23-10-11-24-21/h2-3,5-6,10-11,17H,4,7-9,12-13,15H2,1H3,(H,25,27).
What are the key properties of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide?
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 427.53 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 121109995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).