(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine

C22H33N3O3S — CID 42510396

IUPAC(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
SMILESCOC[C@H]1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)C1
InChIInChI=1S/C22H33N3O3S/c1-18(2)29(26,27)22-23-14-21(16-24-12-7-10-20(15-24)17-28-3)25(22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyKVJNXPHJDSGDBA-FQEVSTJZSA-N
MW419.59 g/mol
LogP3.17
Rot. Bonds9

About (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine

(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine (PubChem CID 42510396) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
PubChem CID42510396
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
SMILESCOC[C@H]1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)C1
InChIInChI=1S/C22H33N3O3S/c1-18(2)29(26,27)22-23-14-21(16-24-12-7-10-20(15-24)17-28-3)25(22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyKVJNXPHJDSGDBA-FQEVSTJZSA-N
XLogP3.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
The IUPAC name of (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine (CID 42510396) is (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine.
What is the SMILES notation for (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
The canonical SMILES for (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine is COC[C@H]1CCCN(Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)C1.
What is the InChIKey of (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
The InChIKey is KVJNXPHJDSGDBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-18(2)29(26,27)22-23-14-21(16-24-12-7-10-20(15-24)17-28-3)25(22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-17H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine has a molecular weight of 419.59 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine is sourced from PubChem (CID 42510396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).