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

C17H21N5O — CID 47541076

IUPAC2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1nc(CN2CCCN(c3ncccc3C#N)CC2)oc1C
InChIInChI=1S/C17H21N5O/c1-13-14(2)23-16(20-13)12-21-7-4-8-22(10-9-21)17-15(11-18)5-3-6-19-17/h3,5-6H,4,7-10,12H2,1-2H3
InChIKeyPEPMIGVVFRGLMN-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.27
Rot. Bonds3

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

2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 47541076) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID47541076
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCc1nc(CN2CCCN(c3ncccc3C#N)CC2)oc1C
InChIInChI=1S/C17H21N5O/c1-13-14(2)23-16(20-13)12-21-7-4-8-22(10-9-21)17-15(11-18)5-3-6-19-17/h3,5-6H,4,7-10,12H2,1-2H3
InChIKeyPEPMIGVVFRGLMN-UHFFFAOYSA-N
XLogP2.27
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 75507252
2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829218
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031944
2-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031861
4,5-dimethyl-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 86891071
2-[[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 139000453
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031869
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 10313814
2-[4-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 91836216
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 71873772

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 47541076) is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is Cc1nc(CN2CCCN(c3ncccc3C#N)CC2)oc1C.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is PEPMIGVVFRGLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13-14(2)23-16(20-13)12-21-7-4-8-22(10-9-21)17-15(11-18)5-3-6-19-17/h3,5-6H,4,7-10,12H2,1-2H3.
What are the key properties of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 47541076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).