ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate

C19H32N4O5S — CID 45231909

IUPACethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCCS(=O)(=O)c1ncc(CN2CCN(C(=O)OCC)CC2)n1CC1CCCO1
InChIInChI=1S/C19H32N4O5S/c1-3-12-29(25,26)18-20-13-16(23(18)15-17-6-5-11-28-17)14-21-7-9-22(10-8-21)19(24)27-4-2/h13,17H,3-12,14-15H2,1-2H3
InChIKeyCYGUCKGUEHMNDV-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.52
Rot. Bonds8

About ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 45231909) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID45231909
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Nameethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCCS(=O)(=O)c1ncc(CN2CCN(C(=O)OCC)CC2)n1CC1CCCO1
InChIInChI=1S/C19H32N4O5S/c1-3-12-29(25,26)18-20-13-16(23(18)15-17-6-5-11-28-17)14-21-7-9-22(10-8-21)19(24)27-4-2/h13,17H,3-12,14-15H2,1-2H3
InChIKeyCYGUCKGUEHMNDV-UHFFFAOYSA-N
XLogP1.52
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate (CID 45231909) is ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate is CCCS(=O)(=O)c1ncc(CN2CCN(C(=O)OCC)CC2)n1CC1CCCO1.
What is the InChIKey of ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is CYGUCKGUEHMNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-3-12-29(25,26)18-20-13-16(23(18)15-17-6-5-11-28-17)14-21-7-9-22(10-8-21)19(24)27-4-2/h13,17H,3-12,14-15H2,1-2H3.
What are the key properties of ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 45231909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).