2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid

C20H25N5O4 — CID 154924190

IUPAC2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid
SMILESCc1cc(C)c(C#N)c(N2CCCN(C(=O)c3oc(C)nc3C)CC2)n1.O=CO
InChIInChI=1S/C19H23N5O2.CH2O2/c1-12-10-13(2)21-18(16(12)11-20)23-6-5-7-24(9-8-23)19(25)17-14(3)22-15(4)26-17;2-1-3/h10H,5-9H2,1-4H3;1H,(H,2,3)
InChIKeyAIECLFGCVQNQHA-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.23
Rot. Bonds2

About 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid

2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid (PubChem CID 154924190) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid
PubChem CID154924190
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid
SMILESCc1cc(C)c(C#N)c(N2CCCN(C(=O)c3oc(C)nc3C)CC2)n1.O=CO
InChIInChI=1S/C19H23N5O2.CH2O2/c1-12-10-13(2)21-18(16(12)11-20)23-6-5-7-24(9-8-23)19(25)17-14(3)22-15(4)26-17;2-1-3/h10H,5-9H2,1-4H3;1H,(H,2,3)
InChIKeyAIECLFGCVQNQHA-UHFFFAOYSA-N
XLogP2.23
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 130547075
2-[4-(2-fluorospiro[2.3]hexane-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 166397338
2-(3-formylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 55100699
2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 62310075
1-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 110684804
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 30633436
2-(4-cyclopropylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 154883013
2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60702083
2-(3-hydroxypiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658799
1-(3-cyano-4,6-dimethyl-2-pyridinyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 171992682
4,6-dimethyl-2-(4-propylpiperazin-1-yl)pyridine-3-carbonitrile
CID 60658707
4,6-dimethyl-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyridine-3-carbonitrile
CID 56916954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid?
The IUPAC name of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid (CID 154924190) is 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid?
The canonical SMILES for 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid is Cc1cc(C)c(C#N)c(N2CCCN(C(=O)c3oc(C)nc3C)CC2)n1.O=CO.
What is the InChIKey of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid?
The InChIKey is AIECLFGCVQNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.CH2O2/c1-12-10-13(2)21-18(16(12)11-20)23-6-5-7-24(9-8-23)19(25)17-14(3)22-15(4)26-17;2-1-3/h10H,5-9H2,1-4H3;1H,(H,2,3).
What are the key properties of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid?
2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid has a molecular weight of 399.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-4,6-dimethylpyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 154924190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).