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

C15H20N2O3S — CID 108547455

IUPAC2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C15H20N2O3S/c1-20-11-14(18)16-7-4-8-17(10-9-16)15(19)12-5-2-3-6-13(12)21/h2-3,5-6,21H,4,7-11H2,1H3
InChIKeyZPVAIPPMOPSJHL-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.30
Rot. Bonds3

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

2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108547455) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108547455
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C15H20N2O3S/c1-20-11-14(18)16-7-4-8-17(10-9-16)15(19)12-5-2-3-6-13(12)21/h2-3,5-6,21H,4,7-11H2,1H3
InChIKeyZPVAIPPMOPSJHL-UHFFFAOYSA-N
XLogP1.30
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.30
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-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546530
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
2-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547471
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108544395
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108533518
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 106547862
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 108536569

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108547455) is 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZPVAIPPMOPSJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-11-14(18)16-7-4-8-17(10-9-16)15(19)12-5-2-3-6-13(12)21/h2-3,5-6,21H,4,7-11H2,1H3.
What are the key properties of 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).