2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile

C23H27N5O — CID 133328453

IUPAC2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(c2ncccc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H27N5O/c24-18-19-8-2-3-10-21(19)26-14-7-15-27(17-16-26)22-20(9-6-11-25-22)23(29)28-12-4-1-5-13-28/h2-3,6,8-11H,1,4-5,7,12-17H2
InChIKeyTXTMAVKWSHYDHJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.30
Rot. Bonds3

About 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133328453) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID133328453
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(c2ncccc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H27N5O/c24-18-19-8-2-3-10-21(19)26-14-7-15-27(17-16-26)22-20(9-6-11-25-22)23(29)28-12-4-1-5-13-28/h2-3,6,8-11H,1,4-5,7,12-17H2
InChIKeyTXTMAVKWSHYDHJ-UHFFFAOYSA-N
XLogP3.30
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile 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

2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
2-[4-[2-(cyclohexylmethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86957352
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile (CID 133328453) is 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(c2ncccc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is TXTMAVKWSHYDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c24-18-19-8-2-3-10-21(19)26-14-7-15-27(17-16-26)22-20(9-6-11-25-22)23(29)28-12-4-1-5-13-28/h2-3,6,8-11H,1,4-5,7,12-17H2.
What are the key properties of 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133328453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).