3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide

C18H18BrN5O — CID 121109949

IUPAC3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H18BrN5O/c19-15-3-1-2-14(10-15)18(25)23-12-13-4-8-24(9-5-13)17-16(11-20)21-6-7-22-17/h1-3,6-7,10,13H,4-5,8-9,12H2,(H,23,25)
InChIKeyHPJSDXFHVRVLOU-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.76
Rot. Bonds4

About 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide

3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 121109949) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
PubChem CID121109949
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
SMILESN#Cc1nccnc1N1CCC(CNC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H18BrN5O/c19-15-3-1-2-14(10-15)18(25)23-12-13-4-8-24(9-5-13)17-16(11-20)21-6-7-22-17/h1-3,6-7,10,13H,4-5,8-9,12H2,(H,23,25)
InChIKeyHPJSDXFHVRVLOU-UHFFFAOYSA-N
XLogP2.76
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
3,5-dichloro-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109940
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(dimethylamino)benzamide
CID 72716920
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 121109858
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-methyl-3-nitrobenzamide
CID 121109921
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-phenylbutanamide
CID 121109894
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
(E)-3-(2-chlorophenyl)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109934
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide (CID 121109949) is 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide is N#Cc1nccnc1N1CCC(CNC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide?
The InChIKey is HPJSDXFHVRVLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-15-3-1-2-14(10-15)18(25)23-12-13-4-8-24(9-5-13)17-16(11-20)21-6-7-22-17/h1-3,6-7,10,13H,4-5,8-9,12H2,(H,23,25).
What are the key properties of 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide?
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 400.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 121109949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).