1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane

C13H24N4O2S — CID 91834484

IUPAC1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
SMILESCCc1nccn1CCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H24N4O2S/c1-3-13-14-5-8-16(13)11-9-15-6-4-7-17(12-10-15)20(2,18)19/h5,8H,3-4,6-7,9-12H2,1-2H3
InChIKeyFGOYDJHTZXBNMC-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.41
Rot. Bonds5

About 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 91834484) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID91834484
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
SMILESCCc1nccn1CCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H24N4O2S/c1-3-13-14-5-8-16(13)11-9-15-6-4-7-17(12-10-15)20(2,18)19/h5,8H,3-4,6-7,9-12H2,1-2H3
InChIKeyFGOYDJHTZXBNMC-UHFFFAOYSA-N
XLogP0.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 91839151
4-[2-(2-ethylimidazol-1-yl)ethyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 90561908
1-(benzenesulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561892
1-(4-bromophenyl)sulfonyl-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561896
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 90561951
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 90561924
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561902
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 90561950
1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91843553
1-methylsulfonyl-4-(3-pyrazol-1-ylpropyl)-1,4-diazepane
CID 91833748
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
3-cyclopentyl-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561520

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane (CID 91834484) is 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane is CCc1nccn1CCN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is FGOYDJHTZXBNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-3-13-14-5-8-16(13)11-9-15-6-4-7-17(12-10-15)20(2,18)19/h5,8H,3-4,6-7,9-12H2,1-2H3.
What are the key properties of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane?
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 300.43 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 91834484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).