5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C30H33N7O2 — CID 134498871

IUPAC5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)cc3C)CC2)o1
InChIInChI=1S/C30H33N7O2/c1-21-16-22(2)26(29(38)36-12-14-37(15-13-36)30-27(19-32)33-23(3)39-30)17-25(21)20-34-8-10-35(11-9-34)28-7-5-4-6-24(28)18-31/h4-7,16-17H,8-15,20H2,1-3H3
InChIKeyKSJSDKMCFCIAKJ-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.63
Rot. Bonds5

About 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 134498871) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID134498871
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)cc3C)CC2)o1
InChIInChI=1S/C30H33N7O2/c1-21-16-22(2)26(29(38)36-12-14-37(15-13-36)30-27(19-32)33-23(3)39-30)17-25(21)20-34-8-10-35(11-9-34)28-7-5-4-6-24(28)18-31/h4-7,16-17H,8-15,20H2,1-3H3
InChIKeyKSJSDKMCFCIAKJ-UHFFFAOYSA-N
XLogP3.63
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[5-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)-2,4-dimethylbenzoyl]piperazin-1-yl]benzonitrile;ethane;iodomethane
CID 142349045
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
CID 134513863
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041
[2,4-dimethyl-5-[[4-(2-prop-1-ynylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(3-prop-1-en-2-yl-2-pyridinyl)piperazin-1-yl]methanone;methane
CID 142349201

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 134498871) is 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)cc3C)CC2)o1.
What is the InChIKey of 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is KSJSDKMCFCIAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-21-16-22(2)26(29(38)36-12-14-37(15-13-36)30-27(19-32)33-23(3)39-30)17-25(21)20-34-8-10-35(11-9-34)28-7-5-4-6-24(28)18-31/h4-7,16-17H,8-15,20H2,1-3H3.
What are the key properties of 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 523.64 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 134498871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).