2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone

C22H26N2O3S — CID 108546530

IUPAC2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)c3ccccc3S)CC2)c1C
InChIInChI=1S/C22H26N2O3S/c1-16-7-5-9-19(17(16)2)27-15-21(25)23-11-6-12-24(14-13-23)22(26)18-8-3-4-10-20(18)28/h3-5,7-10,28H,6,11-15H2,1-2H3
InChIKeyPILQIGXZRIUMDI-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.35
Rot. Bonds4

About 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108546530) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108546530
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)c3ccccc3S)CC2)c1C
InChIInChI=1S/C22H26N2O3S/c1-16-7-5-9-19(17(16)2)27-15-21(25)23-11-6-12-24(14-13-23)22(26)18-8-3-4-10-20(18)28/h3-5,7-10,28H,6,11-15H2,1-2H3
InChIKeyPILQIGXZRIUMDI-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547455
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108535738
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546521
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546546
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108546530) is 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCCN(C(=O)c3ccccc3S)CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PILQIGXZRIUMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-7-5-9-19(17(16)2)27-15-21(25)23-11-6-12-24(14-13-23)22(26)18-8-3-4-10-20(18)28/h3-5,7-10,28H,6,11-15H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).