[5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine

C18H15N5O3 — CID 42637129

IUPAC[5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc23)n1
InChIInChI=1S/C18H15N5O3/c19-8-16-20-18(26-22-16)17-12-3-1-2-4-13(12)23(21-17)9-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10,19H2
InChIKeyVHKUSJSIQBRTTA-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.32
Rot. Bonds4

About [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine

[5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 42637129) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID42637129
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name[5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc23)n1
InChIInChI=1S/C18H15N5O3/c19-8-16-20-18(26-22-16)17-12-3-1-2-4-13(12)23(21-17)9-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10,19H2
InChIKeyVHKUSJSIQBRTTA-UHFFFAOYSA-N
XLogP2.32
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine (CID 42637129) is [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine is NCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc23)n1.
What is the InChIKey of [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is VHKUSJSIQBRTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-8-16-20-18(26-22-16)17-12-3-1-2-4-13(12)23(21-17)9-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10,19H2.
What are the key properties of [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine?
[5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 349.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 42637129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).