5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

C18H21N5 — CID 133484859

IUPAC5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
SMILESCC1CCN(c2cnc(C#N)cn2)CCN1Cc1ccccc1
InChIInChI=1S/C18H21N5/c1-15-7-8-22(18-13-20-17(11-19)12-21-18)9-10-23(15)14-16-5-3-2-4-6-16/h2-6,12-13,15H,7-10,14H2,1H3
InChIKeyYKOZQAYSZZMGTR-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.45
Rot. Bonds3

About 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile (PubChem CID 133484859) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
PubChem CID133484859
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
SMILESCC1CCN(c2cnc(C#N)cn2)CCN1Cc1ccccc1
InChIInChI=1S/C18H21N5/c1-15-7-8-22(18-13-20-17(11-19)12-21-18)9-10-23(15)14-16-5-3-2-4-6-16/h2-6,12-13,15H,7-10,14H2,1H3
InChIKeyYKOZQAYSZZMGTR-UHFFFAOYSA-N
XLogP2.45
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]pyrazine-2-carbonitrile
CID 124572031
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 133332499
4-benzyl-5-methyl-1-(6-methyl-2-pyridinyl)-1,4-diazepane
CID 133483690
4-benzyl-5-methyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 133332497
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-1,3-thiazol-5-amine
CID 130834693
5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carbonitrile
CID 63659628
5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290515
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133493072
4-benzyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-methyl-1,4-diazepane
CID 133461463
5-(4-benzyl-3-propylpiperazin-1-yl)pyridine-2-carbonitrile
CID 133435800
4-benzyl-5-methyl-1-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 133491985
5-(3-ethyl-4-phenylpiperidin-1-yl)pyrazine-2-carbonitrile
CID 133485048

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile?
The IUPAC name of 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile (CID 133484859) is 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile is CC1CCN(c2cnc(C#N)cn2)CCN1Cc1ccccc1.
What is the InChIKey of 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile?
The InChIKey is YKOZQAYSZZMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-15-7-8-22(18-13-20-17(11-19)12-21-18)9-10-23(15)14-16-5-3-2-4-6-16/h2-6,12-13,15H,7-10,14H2,1H3.
What are the key properties of 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile?
5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 133484859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).