N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C23H19N7O4 — CID 53239563

IUPACN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N7O4/c31-22(15-5-6-18-19(11-15)33-14-32-18)25-12-20-26-23(34-28-20)21-16-3-1-2-4-17(16)27-30(21)10-9-29-8-7-24-13-29/h1-8,11,13H,9-10,12,14H2,(H,25,31)
InChIKeyCRIBBUXCXKYDLP-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.64
Rot. Bonds7

About N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 53239563) has the molecular formula C23H19N7O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID53239563
Molecular FormulaC23H19N7O4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC NameN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N7O4/c31-22(15-5-6-18-19(11-15)33-14-32-18)25-12-20-26-23(34-28-20)21-16-3-1-2-4-17(16)27-30(21)10-9-29-8-7-24-13-29/h1-8,11,13H,9-10,12,14H2,(H,25,31)
InChIKeyCRIBBUXCXKYDLP-UHFFFAOYSA-N
XLogP2.64
TPSA122.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 53239563) is N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CRIBBUXCXKYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O4/c31-22(15-5-6-18-19(11-15)33-14-32-18)25-12-20-26-23(34-28-20)21-16-3-1-2-4-17(16)27-30(21)10-9-29-8-7-24-13-29/h1-8,11,13H,9-10,12,14H2,(H,25,31).
What are the key properties of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 53239563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).