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

C27H21N5O5 — CID 50769183

IUPACN-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccc6c(c5)OCO6)cc4)cn3)n2)cc1
InChIInChI=1S/C27H21N5O5/c1-34-21-9-4-18(5-10-21)25-30-27(37-31-25)22-14-32(15-28-22)13-17-2-7-20(8-3-17)29-26(33)19-6-11-23-24(12-19)36-16-35-23/h2-12,14-15H,13,16H2,1H3,(H,29,33)
InChIKeyHXKDIFPYTNTTSO-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.64
Rot. Bonds7

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

N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50769183) has the molecular formula C27H21N5O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50769183
Molecular FormulaC27H21N5O5
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC NameN-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccc6c(c5)OCO6)cc4)cn3)n2)cc1
InChIInChI=1S/C27H21N5O5/c1-34-21-9-4-18(5-10-21)25-30-27(37-31-25)22-14-32(15-28-22)13-17-2-7-20(8-3-17)29-26(33)19-6-11-23-24(12-19)36-16-35-23/h2-12,14-15H,13,16H2,1H3,(H,29,33)
InChIKeyHXKDIFPYTNTTSO-UHFFFAOYSA-N
XLogP4.64
TPSA113.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 50769183) is N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)c5ccc6c(c5)OCO6)cc4)cn3)n2)cc1.
What is the InChIKey of N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HXKDIFPYTNTTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O5/c1-34-21-9-4-18(5-10-21)25-30-27(37-31-25)22-14-32(15-28-22)13-17-2-7-20(8-3-17)29-26(33)19-6-11-23-24(12-19)36-16-35-23/h2-12,14-15H,13,16H2,1H3,(H,29,33).
What are the key properties of N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 495.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50769183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).