4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile

C19H20N4O3 — CID 137342905

IUPAC4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESCc1noc(C)c1C(=O)N1CCCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H20N4O3/c1-13-17(14(2)26-21-13)19(25)23-9-3-8-22(10-11-23)18(24)16-6-4-15(12-20)5-7-16/h4-7H,3,8-11H2,1-2H3
InChIKeyXWJGQOQKJIZOMB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.15
Rot. Bonds2

About 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile

4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 137342905) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID137342905
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESCc1noc(C)c1C(=O)N1CCCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H20N4O3/c1-13-17(14(2)26-21-13)19(25)23-9-3-8-22(10-11-23)18(24)16-6-4-15(12-20)5-7-16/h4-7H,3,8-11H2,1-2H3
InChIKeyXWJGQOQKJIZOMB-UHFFFAOYSA-N
XLogP2.15
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
1,3-benzodioxol-5-yl-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 36869290
(3-bromophenyl)-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646688
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carbonitrile
CID 49063486
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38725800
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500616
[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 23824938
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56819128
(3,5-dimethyl-1,2-oxazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1247460

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile (CID 137342905) is 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile is Cc1noc(C)c1C(=O)N1CCCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is XWJGQOQKJIZOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-17(14(2)26-21-13)19(25)23-9-3-8-22(10-11-23)18(24)16-6-4-15(12-20)5-7-16/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile?
4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 352.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 137342905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).