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

C22H15ClN2O4 — CID 1115186

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15ClN2O4/c23-15-7-5-14(22-25-16-3-1-2-4-18(16)29-22)11-17(15)24-21(26)13-6-8-19-20(12-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26)
InChIKeyYYNYIGNUHDAREE-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.17
Rot. Bonds3

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

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1115186) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1115186
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15ClN2O4/c23-15-7-5-14(22-25-16-3-1-2-4-18(16)29-22)11-17(15)24-21(26)13-6-8-19-20(12-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26)
InChIKeyYYNYIGNUHDAREE-UHFFFAOYSA-N
XLogP5.17
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 4995674
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1143884
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090032
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-propan-2-yloxybenzamide
CID 3125092
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 779025
3,4-dichloro-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110487
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-chloro-4-methoxybenzamide
CID 4510569
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1362957
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
CID 168522165
2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110827793
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide
CID 3129789

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1115186) is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YYNYIGNUHDAREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c23-15-7-5-14(22-25-16-3-1-2-4-18(16)29-22)11-17(15)24-21(26)13-6-8-19-20(12-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 406.83 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).