N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

C21H14Cl2N6O2 — CID 134178025

IUPACN-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1[nH]nc2ccc(Cl)cc12)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H14Cl2N6O2/c22-13-2-4-17-15(8-13)18(27-26-17)10-25-20(30)21-29-28-19(31-21)6-11-1-3-16-12(5-11)7-14(23)9-24-16/h1-5,7-9H,6,10H2,(H,25,30)(H,26,27)
InChIKeyASSSRESORCJQOR-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.32
Rot. Bonds5

About N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 134178025) has the molecular formula C21H14Cl2N6O2 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID134178025
Molecular FormulaC21H14Cl2N6O2
Molecular Weight453.29 g/mol
Exact Mass452.06
IUPAC NameN-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1[nH]nc2ccc(Cl)cc12)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H14Cl2N6O2/c22-13-2-4-17-15(8-13)18(27-26-17)10-25-20(30)21-29-28-19(31-21)6-11-1-3-16-12(5-11)7-14(23)9-24-16/h1-5,7-9H,6,10H2,(H,25,30)(H,26,27)
InChIKeyASSSRESORCJQOR-UHFFFAOYSA-N
XLogP4.32
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 134178025) is N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1[nH]nc2ccc(Cl)cc12)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1.
What is the InChIKey of N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is ASSSRESORCJQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O2/c22-13-2-4-17-15(8-13)18(27-26-17)10-25-20(30)21-29-28-19(31-21)6-11-1-3-16-12(5-11)7-14(23)9-24-16/h1-5,7-9H,6,10H2,(H,25,30)(H,26,27).
What are the key properties of N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 453.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2H-indazol-3-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 134178025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).