2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C18H22N6O2 — CID 86833388

IUPAC2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1noc(CCCC(=O)N2CCCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C18H22N6O2/c1-14-21-16(26-22-14)6-2-7-17(25)23-9-4-10-24(12-11-23)18-15(13-19)5-3-8-20-18/h3,5,8H,2,4,6-7,9-12H2,1H3
InChIKeyIZAQJQNYYZQLAG-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 86833388) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID86833388
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1noc(CCCC(=O)N2CCCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C18H22N6O2/c1-14-21-16(26-22-14)6-2-7-17(25)23-9-4-10-24(12-11-23)18-15(13-19)5-3-8-20-18/h3,5,8H,2,4,6-7,9-12H2,1H3
InChIKeyIZAQJQNYYZQLAG-UHFFFAOYSA-N
XLogP1.71
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55494206
1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71895509
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720845
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 55513437
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134011752
2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 17424248

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 86833388) is 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is Cc1noc(CCCC(=O)N2CCCN(c3ncccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is IZAQJQNYYZQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-14-21-16(26-22-14)6-2-7-17(25)23-9-4-10-24(12-11-23)18-15(13-19)5-3-8-20-18/h3,5,8H,2,4,6-7,9-12H2,1H3.
What are the key properties of 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86833388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).