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

C21H22ClN3OS — CID 34566236

IUPAC4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H22ClN3OS/c22-19-6-8-20(9-7-19)27-16-21(26)25-11-1-10-24(12-13-25)15-18-4-2-17(14-23)3-5-18/h2-9H,1,10-13,15-16H2
InChIKeyVEWRFKBUEOUYHY-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.04
Rot. Bonds5

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

4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 34566236) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID34566236
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H22ClN3OS/c22-19-6-8-20(9-7-19)27-16-21(26)25-11-1-10-24(12-13-25)15-18-4-2-17(14-23)3-5-18/h2-9H,1,10-13,15-16H2
InChIKeyVEWRFKBUEOUYHY-UHFFFAOYSA-N
XLogP4.04
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55511747
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 24632347
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 34566236) is 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is VEWRFKBUEOUYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-19-6-8-20(9-7-19)27-16-21(26)25-11-1-10-24(12-13-25)15-18-4-2-17(14-23)3-5-18/h2-9H,1,10-13,15-16H2.
What are the key properties of 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 399.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 34566236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).