N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C22H15ClN2O4 — CID 1090032

IUPACN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1
InChIInChI=1S/C22H15ClN2O4/c1-12-2-6-16-19(8-12)29-22(25-16)14-3-5-15(23)17(9-14)24-21(26)13-4-7-18-20(10-13)28-11-27-18/h2-10H,11H2,1H3,(H,24,26)
InChIKeyFXWQVOMFWJFTGC-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.44
Rot. Bonds3

About N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1090032) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1090032
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC NameN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1
InChIInChI=1S/C22H15ClN2O4/c1-12-2-6-16-19(8-12)29-22(25-16)14-3-5-15(23)17(9-14)24-21(26)13-4-7-18-20(10-13)28-11-27-18/h2-10H,11H2,1H3,(H,24,26)
InChIKeyFXWQVOMFWJFTGC-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
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
3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
CID 4518075
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115186
2-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
CID 3629314
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1361397
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
5-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 2298639
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1143884
4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 2286305
2-chloro-4-methyl-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17176784
N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 41330051

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 1090032) is N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1.
What is the InChIKey of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FXWQVOMFWJFTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-12-2-6-16-19(8-12)29-22(25-16)14-3-5-15(23)17(9-14)24-21(26)13-4-7-18-20(10-13)28-11-27-18/h2-10H,11H2,1H3,(H,24,26).
What are the key properties of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 406.83 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1090032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).