3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

C24H27N7O4S — CID 135362018

IUPAC3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)Nc4ccccc4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C24H27N7O4S/c1-36(34,35)19-11-9-17(10-12-19)27-23-21(22(25)32)26-14-20(30-23)31-13-5-8-18(15-31)29-24(33)28-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H2,25,32)(H,27,30)(H2,28,29,33)
InChIKeyGAUAYWWGPUEIKJ-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.51
Rot. Bonds7

About 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 135362018) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID135362018
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)Nc4ccccc4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C24H27N7O4S/c1-36(34,35)19-11-9-17(10-12-19)27-23-21(22(25)32)26-14-20(30-23)31-13-5-8-18(15-31)29-24(33)28-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H2,25,32)(H,27,30)(H2,28,29,33)
InChIKeyGAUAYWWGPUEIKJ-UHFFFAOYSA-N
XLogP2.51
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(3R)-3-[2-methyl-2-(2-oxoethyl)hydrazinyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
CID 174813382
N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 154680872
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 123257057
3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118143000
5-(3-aminopiperidin-1-yl)-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide;N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165034864
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114795
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114726
5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
CID 155067103
5-[3-(cyclooctanecarbonylamino)piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 123635494
5-(3-acetamidopiperidin-1-yl)-3-[4-[2-(dimethylamino)ethoxy]anilino]pyrazine-2-carboxamide
CID 123213976

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 135362018) is 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)Nc4ccccc4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is GAUAYWWGPUEIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-36(34,35)19-11-9-17(10-12-19)27-23-21(22(25)32)26-14-20(30-23)31-13-5-8-18(15-31)29-24(33)28-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H2,25,32)(H,27,30)(H2,28,29,33).
What are the key properties of 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 135362018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).