3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

C30H28N6O3 — CID 72725453

IUPAC3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESNc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1
InChIInChI=1S/C30H28N6O3/c31-28-24(30-35-26-9-4-7-23(27(26)39-30)25-8-1-2-10-32-25)18-22(19-34-28)20-5-3-6-21(17-20)29(37)33-11-12-36-13-15-38-16-14-36/h1-10,17-19H,11-16H2,(H2,31,34)(H,33,37)
InChIKeyZZWUNJYKCGIZAG-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.26
Rot. Bonds7

About 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 72725453) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID72725453
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESNc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1
InChIInChI=1S/C30H28N6O3/c31-28-24(30-35-26-9-4-7-23(27(26)39-30)25-8-1-2-10-32-25)18-22(19-34-28)20-5-3-6-21(17-20)29(37)33-11-12-36-13-15-38-16-14-36/h1-10,17-19H,11-16H2,(H2,31,34)(H,33,37)
InChIKeyZZWUNJYKCGIZAG-UHFFFAOYSA-N
XLogP4.26
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 72725453) is 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is Nc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1.
What is the InChIKey of 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is ZZWUNJYKCGIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c31-28-24(30-35-26-9-4-7-23(27(26)39-30)25-8-1-2-10-32-25)18-22(19-34-28)20-5-3-6-21(17-20)29(37)33-11-12-36-13-15-38-16-14-36/h1-10,17-19H,11-16H2,(H2,31,34)(H,33,37).
What are the key properties of 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 520.59 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 72725453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).