2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile

C18H21ClN4O — CID 73441741

IUPAC2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile
SMILESCN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1
InChIInChI=1S/C18H21ClN4O/c1-22-6-8-23(9-7-22)13-14(12-20)10-15-11-18(24-21-15)16-4-2-3-5-17(16)19/h2-5,11,14H,6-10,13H2,1H3
InChIKeyDXRIJRWXZCZAHA-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.92
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile

2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile (PubChem CID 73441741) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile
PubChem CID73441741
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile
SMILESCN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1
InChIInChI=1S/C18H21ClN4O/c1-22-6-8-23(9-7-22)13-14(12-20)10-15-11-18(24-21-15)16-4-2-3-5-17(16)19/h2-5,11,14H,6-10,13H2,1H3
InChIKeyDXRIJRWXZCZAHA-UHFFFAOYSA-N
XLogP2.92
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile (CID 73441741) is 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile is CN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile?
The InChIKey is DXRIJRWXZCZAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-22-6-8-23(9-7-22)13-14(12-20)10-15-11-18(24-21-15)16-4-2-3-5-17(16)19/h2-5,11,14H,6-10,13H2,1H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile?
2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile has a molecular weight of 344.85 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 73441741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).