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

C19H20N8O2 — CID 46687078

IUPAC2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nnn(CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)n2)cc1
InChIInChI=1S/C19H20N8O2/c1-13-3-5-15(6-4-13)18-22-24-27(23-18)12-17(28)25-7-9-26(10-8-25)19-16(11-20)21-14(2)29-19/h3-6H,7-10,12H2,1-2H3
InChIKeyBODAMBZCCLZOAR-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.17
Rot. Bonds4

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

2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 46687078) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID46687078
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nnn(CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)n2)cc1
InChIInChI=1S/C19H20N8O2/c1-13-3-5-15(6-4-13)18-22-24-27(23-18)12-17(28)25-7-9-26(10-8-25)19-16(11-20)21-14(2)29-19/h3-6H,7-10,12H2,1-2H3
InChIKeyBODAMBZCCLZOAR-UHFFFAOYSA-N
XLogP1.17
TPSA116.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
5-[4-[2-(4-methoxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 78871362
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762
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
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 119647165
N-tert-butyl-2-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]acetamide
CID 9119546
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745534
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
2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502
N-benzyl-1-[2-[4-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 38802505
5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 46687078) is 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nnn(CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)n2)cc1.
What is the InChIKey of 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BODAMBZCCLZOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-13-3-5-15(6-4-13)18-22-24-27(23-18)12-17(28)25-7-9-26(10-8-25)19-16(11-20)21-14(2)29-19/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 392.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46687078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).