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

C22H18ClN7O2 — CID 53239345

IUPAC4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESO=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN7O2/c23-16-7-5-15(6-8-16)21(31)25-13-19-26-22(32-28-19)20-17-3-1-2-4-18(17)27-30(20)12-11-29-10-9-24-14-29/h1-10,14H,11-13H2,(H,25,31)
InChIKeyNRGOYJKAXLXOCA-UHFFFAOYSA-N
MW447.89 g/mol
LogP3.57
Rot. Bonds7

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

4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide (PubChem CID 53239345) has the molecular formula C22H18ClN7O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
PubChem CID53239345
Molecular FormulaC22H18ClN7O2
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESO=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN7O2/c23-16-7-5-15(6-8-16)21(31)25-13-19-26-22(32-28-19)20-17-3-1-2-4-18(17)27-30(20)12-11-29-10-9-24-14-29/h1-10,14H,11-13H2,(H,25,31)
InChIKeyNRGOYJKAXLXOCA-UHFFFAOYSA-N
XLogP3.57
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 10226014
1-butyl-8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 10310768
8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
CID 11420226
8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11698898
8-(1-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 22266738
8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
CID 22266740
8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-(cyclopropylmethyl)-1H-purine-2,6(3H,7H)-dione
CID 22266756
8-(1-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 22266759
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 53239561
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]naphthalene-2-carboxamide
CID 67154121
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 67154268
US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide
CID 135887112

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide (CID 53239345) is 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide is O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The InChIKey is NRGOYJKAXLXOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2/c23-16-7-5-15(6-8-16)21(31)25-13-19-26-22(32-28-19)20-17-3-1-2-4-18(17)27-30(20)12-11-29-10-9-24-14-29/h1-10,14H,11-13H2,(H,25,31).
What are the key properties of 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide has a molecular weight of 447.89 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide is sourced from PubChem (CID 53239345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).