methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate

C17H20N4O3S2 — CID 5073074

IUPACmethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C17H20N4O3S2/c1-10-18-17-21(19-10)15(22)14(26-17)13(12-4-3-9-25-12)20-7-5-11(6-8-20)16(23)24-2/h3-4,9,11,13,22H,5-8H2,1-2H3
InChIKeyUBBZKNGJEICBJI-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.84
Rot. Bonds4

About methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate

methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate (PubChem CID 5073074) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
PubChem CID5073074
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Namemethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C17H20N4O3S2/c1-10-18-17-21(19-10)15(22)14(26-17)13(12-4-3-9-25-12)20-7-5-11(6-8-20)16(23)24-2/h3-4,9,11,13,22H,5-8H2,1-2H3
InChIKeyUBBZKNGJEICBJI-UHFFFAOYSA-N
XLogP2.84
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate (CID 5073074) is methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
The InChIKey is UBBZKNGJEICBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-10-18-17-21(19-10)15(22)14(26-17)13(12-4-3-9-25-12)20-7-5-11(6-8-20)16(23)24-2/h3-4,9,11,13,22H,5-8H2,1-2H3.
What are the key properties of methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate?
methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 5073074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).