ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate

C17H30N4O4S — CID 28732182

IUPACethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1c(CN2CCN(C(=O)OCC)CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C17H30N4O4S/c1-4-7-8-21-15(13-18-16(21)26(23,24)6-3)14-19-9-11-20(12-10-19)17(22)25-5-2/h13H,4-12,14H2,1-3H3
InChIKeyHYZJLUTYHXZGBL-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.75
Rot. Bonds8

About ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 28732182) has the molecular formula C17H30N4O4S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID28732182
Molecular FormulaC17H30N4O4S
Molecular Weight386.52 g/mol
Exact Mass386.20
IUPAC Nameethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1c(CN2CCN(C(=O)OCC)CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C17H30N4O4S/c1-4-7-8-21-15(13-18-16(21)26(23,24)6-3)14-19-9-11-20(12-10-19)17(22)25-5-2/h13H,4-12,14H2,1-3H3
InChIKeyHYZJLUTYHXZGBL-UHFFFAOYSA-N
XLogP1.75
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 26399203
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
Sdccgsbi-0114825.P001
CID 28394144
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
CID 45173309
Ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934072
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine
CID 25286988
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine
CID 28309810
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 28357901
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28374132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate (CID 28732182) is ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate is CCCCn1c(CN2CCN(C(=O)OCC)CC2)cnc1S(=O)(=O)CC.
What is the InChIKey of ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HYZJLUTYHXZGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4S/c1-4-7-8-21-15(13-18-16(21)26(23,24)6-3)14-19-9-11-20(12-10-19)17(22)25-5-2/h13H,4-12,14H2,1-3H3.
What are the key properties of ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 28732182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).