(5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one

C22H40N4O3S — CID 118719669

IUPAC(5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one
SMILESCCCCS(=O)(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C22H40N4O3S/c1-3-4-15-30(28,29)26-14-8-11-19(17-26)16-22(20(27)25(2)21(23)24-22)13-12-18-9-6-5-7-10-18/h18-19H,3-17H2,1-2H3,(H2,23,24)/t19-,22-/m1/s1
InChIKeyZHKOWSNDDCOBHT-DENIHFKCSA-N
MW440.65 g/mol
LogP3.10
Rot. Bonds9

About (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one

(5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one (PubChem CID 118719669) has the molecular formula C22H40N4O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one
PubChem CID118719669
Molecular FormulaC22H40N4O3S
Molecular Weight440.65 g/mol
Exact Mass440.28
IUPAC Name(5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one
SMILESCCCCS(=O)(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C22H40N4O3S/c1-3-4-15-30(28,29)26-14-8-11-19(17-26)16-22(20(27)25(2)21(23)24-22)13-12-18-9-6-5-7-10-18/h18-19H,3-17H2,1-2H3,(H2,23,24)/t19-,22-/m1/s1
InChIKeyZHKOWSNDDCOBHT-DENIHFKCSA-N
XLogP3.10
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one (CID 118719669) is (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one is CCCCS(=O)(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1.
What is the InChIKey of (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
The InChIKey is ZHKOWSNDDCOBHT-DENIHFKCSA-N. The full InChI is InChI=1S/C22H40N4O3S/c1-3-4-15-30(28,29)26-14-8-11-19(17-26)16-22(20(27)25(2)21(23)24-22)13-12-18-9-6-5-7-10-18/h18-19H,3-17H2,1-2H3,(H2,23,24)/t19-,22-/m1/s1.
What are the key properties of (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
(5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one has a molecular weight of 440.65 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[[(3R)-1-butylsulfonylpiperidin-3-yl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one is sourced from PubChem (CID 118719669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).