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

C36H30N6O3S — CID 159252804

IUPAC[4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol
SMILESOCc1nc(-c2nn(Cc3ccccc3)c3ccccc23)co1.OCc1nc(-c2nn(Cc3ccccc3)c3ccccc23)cs1
InChIInChI=1S/C18H15N3O2.C18H15N3OS/c2*22-11-17-19-15(12-23-17)18-14-8-4-5-9-16(14)21(20-18)10-13-6-2-1-3-7-13/h2*1-9,12,22H,10-11H2
InChIKeyKVNBFZVSESBXSA-UHFFFAOYSA-N
MW626.74 g/mol
LogP6.93
Rot. Bonds8

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

[4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol (PubChem CID 159252804) has the molecular formula C36H30N6O3S and a molecular weight of 626.74 g/mol. Its IUPAC name is [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol
PubChem CID159252804
Molecular FormulaC36H30N6O3S
Molecular Weight626.74 g/mol
Exact Mass626.21
IUPAC Name[4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol
SMILESOCc1nc(-c2nn(Cc3ccccc3)c3ccccc23)co1.OCc1nc(-c2nn(Cc3ccccc3)c3ccccc23)cs1
InChIInChI=1S/C18H15N3O2.C18H15N3OS/c2*22-11-17-19-15(12-23-17)18-14-8-4-5-9-16(14)21(20-18)10-13-6-2-1-3-7-13/h2*1-9,12,22H,10-11H2
InChIKeyKVNBFZVSESBXSA-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

[4-(1-Benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol
CID 21106954
[2-(1-Phenylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-phenylindazol-3-yl)-1,3-thiazol-4-yl]methanol
CID 158957573
[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
[2-(1-Benzylindazol-3-yl)-1,3-oxazol-4-yl]methanol;[2-(1-benzylindazol-3-yl)-1,3-thiazol-4-yl]methanol
CID 161379427

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol?
The IUPAC name of [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol (CID 159252804) is [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol is OCc1nc(-c2nn(Cc3ccccc3)c3ccccc23)co1.OCc1nc(-c2nn(Cc3ccccc3)c3ccccc23)cs1.
What is the InChIKey of [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol?
The InChIKey is KVNBFZVSESBXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C18H15N3OS/c2*22-11-17-19-15(12-23-17)18-14-8-4-5-9-16(14)21(20-18)10-13-6-2-1-3-7-13/h2*1-9,12,22H,10-11H2.
What are the key properties of [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol?
[4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-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 [4-(1-benzylindazol-3-yl)-1,3-oxazol-2-yl]methanol;[4-(1-benzylindazol-3-yl)-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 159252804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).