N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide

C22H24N6O2 — CID 25204740

IUPACN-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCN(C)c1nc2ccccc2o1)C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C22H24N6O2/c1-4-27(14-13-26(3)22-25-18-7-5-6-8-20(18)30-22)21(29)17-15-16(2)9-10-19(17)28-23-11-12-24-28/h5-12,15H,4,13-14H2,1-3H3
InChIKeyXOFCXQHIUXUAQZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.32
Rot. Bonds7

About N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide

N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 25204740) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID25204740
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCN(C)c1nc2ccccc2o1)C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C22H24N6O2/c1-4-27(14-13-26(3)22-25-18-7-5-6-8-20(18)30-22)21(29)17-15-16(2)9-10-19(17)28-23-11-12-24-28/h5-12,15H,4,13-14H2,1-3H3
InChIKeyXOFCXQHIUXUAQZ-UHFFFAOYSA-N
XLogP3.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Suvorexant
CID 24965990
N-[(1S,2S)-2-[(5-Fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 122438723
2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}1,3-benzoxazole
CID 46868791
[3-(1,3-Benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90286221
Suvorexant, (A+-)-
CID 57505028
[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
CID 146675152
N-[(1S,2S)-2-[(1,3-Benzoxazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118025611
3-(1,3-benzoxazol-2-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10065207
Benzooxazol-2-yl-{4-[(5H-imidazol-1-yl)-phenyl-methyl]-phenyl}-amine
CID 16039690
[(3aR,6aS)-2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 137634720
[(3aR,6aS)-2-(5-methyl-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137636340
[(3aR,6aS)-2-(5-fluoro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137638805

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide (CID 25204740) is N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide is CCN(CCN(C)c1nc2ccccc2o1)C(=O)c1cc(C)ccc1-n1nccn1.
What is the InChIKey of N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is XOFCXQHIUXUAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-4-27(14-13-26(3)22-25-18-7-5-6-8-20(18)30-22)21(29)17-15-16(2)9-10-19(17)28-23-11-12-24-28/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide?
N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 404.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 25204740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).