(3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione

C12H15N3O4S — CID 141156594

IUPAC(3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(csc3N)O2)CCC(=O)N(CO)C1=O
InChIInChI=1S/C12H15N3O4S/c1-12(3-2-9(17)14(6-16)11(12)18)15-4-7-8(19-15)5-20-10(7)13/h5,16H,2-4,6,13H2,1H3/t12-/m0/s1
InChIKeyMRHGYSHPIAYBLU-LBPRGKRZSA-N
MW297.34 g/mol
LogP0.30
Rot. Bonds2

About (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione

(3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione (PubChem CID 141156594) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione
PubChem CID141156594
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(csc3N)O2)CCC(=O)N(CO)C1=O
InChIInChI=1S/C12H15N3O4S/c1-12(3-2-9(17)14(6-16)11(12)18)15-4-7-8(19-15)5-20-10(7)13/h5,16H,2-4,6,13H2,1H3/t12-/m0/s1
InChIKeyMRHGYSHPIAYBLU-LBPRGKRZSA-N
XLogP0.30
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione?
The IUPAC name of (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione (CID 141156594) is (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione?
The canonical SMILES for (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione is C[C@]1(N2Cc3c(csc3N)O2)CCC(=O)N(CO)C1=O.
What is the InChIKey of (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione?
The InChIKey is MRHGYSHPIAYBLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(3-2-9(17)14(6-16)11(12)18)15-4-7-8(19-15)5-20-10(7)13/h5,16H,2-4,6,13H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione?
(3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione has a molecular weight of 297.34 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-amino-3H-thieno[3,4-d][1,2]oxazol-2-yl)-1-(hydroxymethyl)-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 141156594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).