[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone

C19H18Cl2N2O2S — CID 108547390

IUPAC[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H18Cl2N2O2S/c20-13-6-7-16(21)15(12-13)19(25)23-9-3-8-22(10-11-23)18(24)14-4-1-2-5-17(14)26/h1-2,4-7,12,26H,3,8-11H2
InChIKeyJSGLYAWPZSPWTQ-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.27
Rot. Bonds2

About [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone

[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone (PubChem CID 108547390) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
PubChem CID108547390
Molecular FormulaC19H18Cl2N2O2S
Molecular Weight409.34 g/mol
Exact Mass408.05
IUPAC Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H18Cl2N2O2S/c20-13-6-7-16(21)15(12-13)19(25)23-9-3-8-22(10-11-23)18(24)14-4-1-2-5-17(14)26/h1-2,4-7,12,26H,3,8-11H2
InChIKeyJSGLYAWPZSPWTQ-UHFFFAOYSA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108545003
2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108544395
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547420
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone?
The IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone (CID 108547390) is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone.
What is the SMILES notation for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone?
The canonical SMILES for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone is O=C(c1ccccc1S)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone?
The InChIKey is JSGLYAWPZSPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c20-13-6-7-16(21)15(12-13)19(25)23-9-3-8-22(10-11-23)18(24)14-4-1-2-5-17(14)26/h1-2,4-7,12,26H,3,8-11H2.
What are the key properties of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone?
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone has a molecular weight of 409.34 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone is sourced from PubChem (CID 108547390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).