N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide

C21H19N5O2 — CID 50979648

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide
SMILESCc1c(NCc2cccnc2)cccc1C(=O)NCc1ccc2nonc2c1
InChIInChI=1S/C21H19N5O2/c1-14-17(5-2-6-18(14)23-13-16-4-3-9-22-11-16)21(27)24-12-15-7-8-19-20(10-15)26-28-25-19/h2-11,23H,12-13H2,1H3,(H,24,27)
InChIKeyCQCUUJQJKLKJDY-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.47
Rot. Bonds6

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide (PubChem CID 50979648) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide
PubChem CID50979648
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide
SMILESCc1c(NCc2cccnc2)cccc1C(=O)NCc1ccc2nonc2c1
InChIInChI=1S/C21H19N5O2/c1-14-17(5-2-6-18(14)23-13-16-4-3-9-22-11-16)21(27)24-12-15-7-8-19-20(10-15)26-28-25-19/h2-11,23H,12-13H2,1H3,(H,24,27)
InChIKeyCQCUUJQJKLKJDY-UHFFFAOYSA-N
XLogP3.47
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 91762097
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
2-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 4670957
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
3-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 110852100
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
3-[(3-hydroxyphenyl)methylamino]-N,2-dimethylbenzamide
CID 43734564
2-[(3-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6457396
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-iodo-4-methyl-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 100525900

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide (CID 50979648) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide is Cc1c(NCc2cccnc2)cccc1C(=O)NCc1ccc2nonc2c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide?
The InChIKey is CQCUUJQJKLKJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-14-17(5-2-6-18(14)23-13-16-4-3-9-22-11-16)21(27)24-12-15-7-8-19-20(10-15)26-28-25-19/h2-11,23H,12-13H2,1H3,(H,24,27).
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide has a molecular weight of 373.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide is sourced from PubChem (CID 50979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).