methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate

C16H27N3O5S — CID 45247932

IUPACmethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCCCS(=O)(=O)c1ncc(CN(C)CC(=O)OC)n1CC1CCCO1
InChIInChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3
InChIKeyDAXGISRTCUJHJV-UHFFFAOYSA-N
MW373.48 g/mol
LogP0.85
Rot. Bonds9

About methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate

methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate (PubChem CID 45247932) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
PubChem CID45247932
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Namemethyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
SMILESCCCS(=O)(=O)c1ncc(CN(C)CC(=O)OC)n1CC1CCCO1
InChIInChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3
InChIKeyDAXGISRTCUJHJV-UHFFFAOYSA-N
XLogP0.85
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-(oxan-4-yl)-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45212708
2-imidazol-1-yl-N-methyl-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45179739
methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
CID 42096798
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde
CID 45201547
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570
1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 28922408
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate (CID 45247932) is methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate is CCCS(=O)(=O)c1ncc(CN(C)CC(=O)OC)n1CC1CCCO1.
What is the InChIKey of methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
The InChIKey is DAXGISRTCUJHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-4-8-25(21,22)16-17-9-13(10-18(2)12-15(20)23-3)19(16)11-14-6-5-7-24-14/h9,14H,4-8,10-12H2,1-3H3.
What are the key properties of methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate?
methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate has a molecular weight of 373.48 g/mol, XLogP of 0.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 45247932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).