methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate

C19H20N2O4S2 — CID 2123527

IUPACmethyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1
InChIInChI=1S/C19H20N2O4S2/c1-11-20-17-15(27-11)9-14(13-5-8-26-18(13)17)25-10-16(22)21-6-3-12(4-7-21)19(23)24-2/h5,8-9,12H,3-4,6-7,10H2,1-2H3
InChIKeyJLVNVNYMNYEWSG-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.61
Rot. Bonds4

About methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 2123527) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate
PubChem CID2123527
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Namemethyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1
InChIInChI=1S/C19H20N2O4S2/c1-11-20-17-15(27-11)9-14(13-5-8-26-18(13)17)25-10-16(22)21-6-3-12(4-7-21)19(23)24-2/h5,8-9,12H,3-4,6-7,10H2,1-2H3
InChIKeyJLVNVNYMNYEWSG-UHFFFAOYSA-N
XLogP3.61
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate (CID 2123527) is methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1.
What is the InChIKey of methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is JLVNVNYMNYEWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-11-20-17-15(27-11)9-14(13-5-8-26-18(13)17)25-10-16(22)21-6-3-12(4-7-21)19(23)24-2/h5,8-9,12H,3-4,6-7,10H2,1-2H3.
What are the key properties of methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2123527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).