2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one

C20H30N4O4S — CID 143064380

IUPAC2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one
SMILESCC(C)CC1(C)N=C(N)N(CC2CCN(Sc3c(O)cc(O)cc3O)CC2)C1=O
InChIInChI=1S/C20H30N4O4S/c1-12(2)10-20(3)18(28)24(19(21)22-20)11-13-4-6-23(7-5-13)29-17-15(26)8-14(25)9-16(17)27/h8-9,12-13,25-27H,4-7,10-11H2,1-3H3,(H2,21,22)
InChIKeyGKJCBCOUEVIUOG-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.48
Rot. Bonds6

About 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one

2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one (PubChem CID 143064380) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one
PubChem CID143064380
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one
SMILESCC(C)CC1(C)N=C(N)N(CC2CCN(Sc3c(O)cc(O)cc3O)CC2)C1=O
InChIInChI=1S/C20H30N4O4S/c1-12(2)10-20(3)18(28)24(19(21)22-20)11-13-4-6-23(7-5-13)29-17-15(26)8-14(25)9-16(17)27/h8-9,12-13,25-27H,4-7,10-11H2,1-3H3,(H2,21,22)
InChIKeyGKJCBCOUEVIUOG-UHFFFAOYSA-N
XLogP2.48
TPSA122.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one (CID 143064380) is 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one is CC(C)CC1(C)N=C(N)N(CC2CCN(Sc3c(O)cc(O)cc3O)CC2)C1=O.
What is the InChIKey of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one?
The InChIKey is GKJCBCOUEVIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-12(2)10-20(3)18(28)24(19(21)22-20)11-13-4-6-23(7-5-13)29-17-15(26)8-14(25)9-16(17)27/h8-9,12-13,25-27H,4-7,10-11H2,1-3H3,(H2,21,22).
What are the key properties of 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one?
2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 422.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 143064380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).