4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C20H29N3OS — CID 55928798

IUPAC4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCCCSC(C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H29N3OS/c1-3-4-14-25-17(2)20(24)23-11-5-10-22(12-13-23)16-19-8-6-18(15-21)7-9-19/h6-9,17H,3-5,10-14,16H2,1-2H3
InChIKeyWZGHWKNSRZDJHQ-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.51
Rot. Bonds7

About 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55928798) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55928798
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCCCSC(C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H29N3OS/c1-3-4-14-25-17(2)20(24)23-11-5-10-22(12-13-23)16-19-8-6-18(15-21)7-9-19/h6-9,17H,3-5,10-14,16H2,1-2H3
InChIKeyWZGHWKNSRZDJHQ-UHFFFAOYSA-N
XLogP3.51
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
4-[[4-[(1S,2S)-2-ethoxycyclopropanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95572237
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 86778101

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55928798) is 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is CCCCSC(C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WZGHWKNSRZDJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-3-4-14-25-17(2)20(24)23-11-5-10-22(12-13-23)16-19-8-6-18(15-21)7-9-19/h6-9,17H,3-5,10-14,16H2,1-2H3.
What are the key properties of 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 359.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55928798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).