N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H15N3O4 — CID 1160074

IUPACN-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15N3O4/c25-20(13-3-5-18-19(10-13)27-9-8-26-18)23-15-4-6-17-16(11-15)24-21(28-17)14-2-1-7-22-12-14/h1-7,10-12H,8-9H2,(H,23,25)
InChIKeyJUTWIIHLANCAHG-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.91
Rot. Bonds3

About N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1160074) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1160074
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC NameN-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15N3O4/c25-20(13-3-5-18-19(10-13)27-9-8-26-18)23-15-4-6-17-16(11-15)24-21(28-17)14-2-1-7-22-12-14/h1-7,10-12H,8-9H2,(H,23,25)
InChIKeyJUTWIIHLANCAHG-UHFFFAOYSA-N
XLogP3.91
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1160074) is N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JUTWIIHLANCAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-20(13-3-5-18-19(10-13)27-9-8-26-18)23-15-4-6-17-16(11-15)24-21(28-17)14-2-1-7-22-12-14/h1-7,10-12H,8-9H2,(H,23,25).
What are the key properties of N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1160074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).