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

C17H23N3OS — CID 56812769

IUPAC4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCSC(C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23N3OS/c1-14(22-2)17(21)20-9-3-8-19(10-11-20)13-16-6-4-15(12-18)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyQRYBQQJSYKWOAM-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.34
Rot. Bonds4

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

4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 56812769) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID56812769
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCSC(C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23N3OS/c1-14(22-2)17(21)20-9-3-8-19(10-11-20)13-16-6-4-15(12-18)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyQRYBQQJSYKWOAM-UHFFFAOYSA-N
XLogP2.34
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928798
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-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
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-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47048049
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 56812769) is 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is CSC(C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is QRYBQQJSYKWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-14(22-2)17(21)20-9-3-8-19(10-11-20)13-16-6-4-15(12-18)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 317.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56812769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).