5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C19H15Cl2N5O4 — CID 55733167

IUPAC5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)o1
InChIInChI=1S/C19H15Cl2N5O4/c1-10-23-15(8-22)19(30-10)25-4-2-24(3-5-25)16(27)9-26-17(28)11-6-13(20)14(21)7-12(11)18(26)29/h6-7H,2-5,9H2,1H3
InChIKeyWBZQYUFERLXXRZ-UHFFFAOYSA-N
MW448.27 g/mol
LogP2.11
Rot. Bonds3

About 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 55733167) has the molecular formula C19H15Cl2N5O4 and a molecular weight of 448.27 g/mol. Its IUPAC name is 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID55733167
Molecular FormulaC19H15Cl2N5O4
Molecular Weight448.27 g/mol
Exact Mass447.05
IUPAC Name5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)o1
InChIInChI=1S/C19H15Cl2N5O4/c1-10-23-15(8-22)19(30-10)25-4-2-24(3-5-25)16(27)9-26-17(28)11-6-13(20)14(21)7-12(11)18(26)29/h6-7H,2-5,9H2,1H3
InChIKeyWBZQYUFERLXXRZ-UHFFFAOYSA-N
XLogP2.11
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55730818
5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
2-methyl-5-[4-[2-(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55733934
5-[4-[2-(4-methoxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 78871362
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802173
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
5,6-dichloro-2-(2-morpholin-4-yl-2-oxoethyl)isoindole-1,3-dione
CID 2411932
5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745341
2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502
5-[4-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802537
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 55733167) is 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)o1.
What is the InChIKey of 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is WBZQYUFERLXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O4/c1-10-23-15(8-22)19(30-10)25-4-2-24(3-5-25)16(27)9-26-17(28)11-6-13(20)14(21)7-12(11)18(26)29/h6-7H,2-5,9H2,1H3.
What are the key properties of 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 448.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55733167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).