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

C17H31N5O2S — CID 91839151

IUPAC1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESCCc1nccn1CCN1CCCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H31N5O2S/c1-2-17-18-7-12-20(17)15-13-19-8-6-11-22(16-14-19)25(23,24)21-9-4-3-5-10-21/h7,12H,2-6,8-11,13-16H2,1H3
InChIKeySVMKQZJAWXBJGU-UHFFFAOYSA-N
MW369.54 g/mol
LogP1.18
Rot. Bonds6

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

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 91839151) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
PubChem CID91839151
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESCCc1nccn1CCN1CCCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H31N5O2S/c1-2-17-18-7-12-20(17)15-13-19-8-6-11-22(16-14-19)25(23,24)21-9-4-3-5-10-21/h7,12H,2-6,8-11,13-16H2,1H3
InChIKeySVMKQZJAWXBJGU-UHFFFAOYSA-N
XLogP1.18
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethylimidazol-1-yl)ethyl]-4-methylsulfonyl-1,4-diazepane
CID 91834484
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
N-[2-(2-ethylimidazol-1-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 91793772
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
CID 61225679
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-piperidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (CID 91839151) is 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is CCc1nccn1CCN1CCCN(S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is SVMKQZJAWXBJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-2-17-18-7-12-20(17)15-13-19-8-6-11-22(16-14-19)25(23,24)21-9-4-3-5-10-21/h7,12H,2-6,8-11,13-16H2,1H3.
What are the key properties of 1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 369.54 g/mol, XLogP of 1.18, 6 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-piperidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 91839151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).