5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C21H27N5O2 — CID 36924762

IUPAC5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCCc1ccc(CN(C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-4-17-5-7-18(8-6-17)14-24(3)15-20(27)25-9-11-26(12-10-25)21-19(13-22)23-16(2)28-21/h5-8H,4,9-12,14-15H2,1-3H3
InChIKeyCMQKGJIBWGOZTK-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.20
Rot. Bonds6

About 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 36924762) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID36924762
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCCc1ccc(CN(C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-4-17-5-7-18(8-6-17)14-24(3)15-20(27)25-9-11-26(12-10-25)21-19(13-22)23-16(2)28-21/h5-8H,4,9-12,14-15H2,1-3H3
InChIKeyCMQKGJIBWGOZTK-UHFFFAOYSA-N
XLogP2.20
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 36924762) is 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is CCc1ccc(CN(C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1.
What is the InChIKey of 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is CMQKGJIBWGOZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-17-5-7-18(8-6-17)14-24(3)15-20(27)25-9-11-26(12-10-25)21-19(13-22)23-16(2)28-21/h5-8H,4,9-12,14-15H2,1-3H3.
What are the key properties of 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 36924762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).