5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile

C20H20N4O — CID 941440

IUPAC5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESCN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1
InChIInChI=1S/C20H20N4O/c1-23-9-11-24(12-10-23)20-18(14-21)22-19(25-20)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3
InChIKeyBVWOZQHOGWHNMV-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.04
Rot. Bonds3

About 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile

5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 941440) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
PubChem CID941440
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESCN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1
InChIInChI=1S/C20H20N4O/c1-23-9-11-24(12-10-23)20-18(14-21)22-19(25-20)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3
InChIKeyBVWOZQHOGWHNMV-UHFFFAOYSA-N
XLogP3.04
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (CID 941440) is 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is CN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BVWOZQHOGWHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-23-9-11-24(12-10-23)20-18(14-21)22-19(25-20)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-13H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 941440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).