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

C21H26N4O4S — CID 4549783

IUPACethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C21H26N4O4S/c1-4-29-20(27)14-8-10-24(11-9-14)17(15-6-5-7-16(12-15)28-3)18-19(26)25-21(30-18)22-13(2)23-25/h5-7,12,14,17,26H,4,8-11H2,1-3H3
InChIKeyIHMRAHUYBJDWCL-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.18
Rot. Bonds6

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

ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate (PubChem CID 4549783) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
PubChem CID4549783
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nameethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C21H26N4O4S/c1-4-29-20(27)14-8-10-24(11-9-14)17(15-6-5-7-16(12-15)28-3)18-19(26)25-21(30-18)22-13(2)23-25/h5-7,12,14,17,26H,4,8-11H2,1-3H3
InChIKeyIHMRAHUYBJDWCL-UHFFFAOYSA-N
XLogP3.18
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate (CID 4549783) is ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is IHMRAHUYBJDWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-29-20(27)14-8-10-24(11-9-14)17(15-6-5-7-16(12-15)28-3)18-19(26)25-21(30-18)22-13(2)23-25/h5-7,12,14,17,26H,4,8-11H2,1-3H3.
What are the key properties of ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 4549783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).