3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile

C22H24N4O2 — CID 167774034

IUPAC3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C22H24N4O2/c1-16(19-5-3-4-17(12-19)14-23)26-10-8-25(9-11-26)15-18-6-7-20-21(13-18)28-22(27)24(20)2/h3-7,12-13,16H,8-11,15H2,1-2H3
InChIKeyLQXZZTLBDOZHRQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.88
Rot. Bonds4

About 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile

3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 167774034) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID167774034
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C22H24N4O2/c1-16(19-5-3-4-17(12-19)14-23)26-10-8-25(9-11-26)15-18-6-7-20-21(13-18)28-22(27)24(20)2/h3-7,12-13,16H,8-11,15H2,1-2H3
InChIKeyLQXZZTLBDOZHRQ-UHFFFAOYSA-N
XLogP2.88
TPSA65.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile (CID 167774034) is 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile is CC(c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is LQXZZTLBDOZHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16(19-5-3-4-17(12-19)14-23)26-10-8-25(9-11-26)15-18-6-7-20-21(13-18)28-22(27)24(20)2/h3-7,12-13,16H,8-11,15H2,1-2H3.
What are the key properties of 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile?
3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 167774034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).