[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol

C36H30N6O3S — CID 161379427

IUPAC[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol
SMILESOCc1coc(-c2nn(Cc3ccccc3)c3ccccc23)n1.OCc1csc(-c2nn(Cc3ccccc3)c3ccccc23)n1
InChIInChI=1S/C18H15N3O2.C18H15N3OS/c2*22-11-14-12-23-18(19-14)17-15-8-4-5-9-16(15)21(20-17)10-13-6-2-1-3-7-13/h2*1-9,12,22H,10-11H2
InChIKeyVRNGJEDTSXUNOI-UHFFFAOYSA-N
MW626.74 g/mol
LogP6.93
Rot. Bonds8

About [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol

[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 161379427) has the molecular formula C36H30N6O3S and a molecular weight of 626.74 g/mol. Its IUPAC name is [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol
PubChem CID161379427
Molecular FormulaC36H30N6O3S
Molecular Weight626.74 g/mol
Exact Mass626.21
IUPAC Name[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol
SMILESOCc1coc(-c2nn(Cc3ccccc3)c3ccccc23)n1.OCc1csc(-c2nn(Cc3ccccc3)c3ccccc23)n1
InChIInChI=1S/C18H15N3O2.C18H15N3OS/c2*22-11-14-12-23-18(19-14)17-15-8-4-5-9-16(15)21(20-17)10-13-6-2-1-3-7-13/h2*1-9,12,22H,10-11H2
InChIKeyVRNGJEDTSXUNOI-UHFFFAOYSA-N
XLogP6.93
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(1-Benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol
CID 21334462
[2-(1-Phenylindazol-3-yl)-1,3-oxazol-5-yl]methanol;[2-(1-phenylindazol-3-yl)-1,3-thiazol-5-yl]methanol
CID 157297047
[1-Methyl-2-(1-phenylindazol-3-yl)imidazol-4-yl]methanol;[2-(1-phenylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-phenylindazol-3-yl)-1,3-thiazol-4-yl]methanol
CID 157574639
[2-(1-Phenylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-phenylindazol-3-yl)-1,3-thiazol-4-yl]methanol
CID 158957573
[4-(1-Benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol
CID 159252804
[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[5-(1-benzylindazol-3-yl)-2H-1,3-oxazol-5-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol
CID 161059932

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol (CID 161379427) is [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol is OCc1coc(-c2nn(Cc3ccccc3)c3ccccc23)n1.OCc1csc(-c2nn(Cc3ccccc3)c3ccccc23)n1.
What is the InChIKey of [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is VRNGJEDTSXUNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C18H15N3OS/c2*22-11-14-12-23-18(19-14)17-15-8-4-5-9-16(15)21(20-17)10-13-6-2-1-3-7-13/h2*1-9,12,22H,10-11H2.
What are the key properties of [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol?
[2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 626.74 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 161379427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).