2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H22N4OS — CID 3644392

IUPAC2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3)N3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C18H22N4OS/c1-12-8-10-21(11-9-12)15(14-6-4-3-5-7-14)16-17(23)22-18(24-16)19-13(2)20-22/h3-7,12,15,23H,8-11H2,1-2H3
InChIKeyMVQMVJJLPOHVSA-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.63
Rot. Bonds3

About 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3644392) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID3644392
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3)N3CCC(C)CC3)c(O)n2n1
InChIInChI=1S/C18H22N4OS/c1-12-8-10-21(11-9-12)15(14-6-4-3-5-7-14)16-17(23)22-18(24-16)19-13(2)20-22/h3-7,12,15,23H,8-11H2,1-2H3
InChIKeyMVQMVJJLPOHVSA-UHFFFAOYSA-N
XLogP3.63
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3644392) is 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccccc3)N3CCC(C)CC3)c(O)n2n1.
What is the InChIKey of 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is MVQMVJJLPOHVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-8-10-21(11-9-12)15(14-6-4-3-5-7-14)16-17(23)22-18(24-16)19-13(2)20-22/h3-7,12,15,23H,8-11H2,1-2H3.
What are the key properties of 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 342.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylpiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3644392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).