N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

C21H19ClN6O2 — CID 134178180

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1noc(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H19ClN6O2/c1-11-5-18(23)26-12(2)16(11)10-25-21(29)20-27-19(30-28-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29)
InChIKeyUQVCTRRWOSYTKA-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.39
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 134178180) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID134178180
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1noc(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H19ClN6O2/c1-11-5-18(23)26-12(2)16(11)10-25-21(29)20-27-19(30-28-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29)
InChIKeyUQVCTRRWOSYTKA-UHFFFAOYSA-N
XLogP3.39
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide (CID 134178180) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1noc(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is UQVCTRRWOSYTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-11-5-18(23)26-12(2)16(11)10-25-21(29)20-27-19(30-28-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 134178180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).