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

C17H28N4O5S — CID 45200663

IUPACethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCO2)CC1
InChIInChI=1S/C17H28N4O5S/c1-3-25-17(22)20-8-6-19(7-9-20)12-14-11-18-16(27(2,23)24)21(14)13-15-5-4-10-26-15/h11,15H,3-10,12-13H2,1-2H3
InChIKeyULAJTLRNHXHKSD-UHFFFAOYSA-N
MW400.50 g/mol
LogP0.74
Rot. Bonds6

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

ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 45200663) has the molecular formula C17H28N4O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID45200663
Molecular FormulaC17H28N4O5S
Molecular Weight400.50 g/mol
Exact Mass400.18
IUPAC Nameethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCO2)CC1
InChIInChI=1S/C17H28N4O5S/c1-3-25-17(22)20-8-6-19(7-9-20)12-14-11-18-16(27(2,23)24)21(14)13-15-5-4-10-26-15/h11,15H,3-10,12-13H2,1-2H3
InChIKeyULAJTLRNHXHKSD-UHFFFAOYSA-N
XLogP0.74
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine
CID 45185543
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 45207185
4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine
CID 45210739
(1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)methanol
CID 45216013
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 45220977
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
ethyl 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28732182
(2R*,6S*)-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28738563
(cyclopropylmethyl){[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}propylamine
CID 45167796
(cyclobutylmethyl){[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}(tetrahydro-2-furanylmethyl)amine
CID 45177012

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 45200663) is ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCO2)CC1.
What is the InChIKey of ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ULAJTLRNHXHKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5S/c1-3-25-17(22)20-8-6-19(7-9-20)12-14-11-18-16(27(2,23)24)21(14)13-15-5-4-10-26-15/h11,15H,3-10,12-13H2,1-2H3.
What are the key properties of ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 45200663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).