N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C22H16N2O4 — CID 1294813

IUPACN-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1
InChIInChI=1S/C22H16N2O4/c1-13-2-8-18-17(10-13)24-22(28-18)14-3-6-16(7-4-14)23-21(25)15-5-9-19-20(11-15)27-12-26-19/h2-11H,12H2,1H3,(H,23,25)
InChIKeyMDKWOJOPMISKKF-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.78
Rot. Bonds3

About N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1294813) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1294813
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC NameN-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1
InChIInChI=1S/C22H16N2O4/c1-13-2-8-18-17(10-13)24-22(28-18)14-3-6-16(7-4-14)23-21(25)15-5-9-19-20(11-15)27-12-26-19/h2-11H,12H2,1H3,(H,23,25)
InChIKeyMDKWOJOPMISKKF-UHFFFAOYSA-N
XLogP4.78
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 1294813) is N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1.
What is the InChIKey of N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MDKWOJOPMISKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-13-2-8-18-17(10-13)24-22(28-18)14-3-6-16(7-4-14)23-21(25)15-5-9-19-20(11-15)27-12-26-19/h2-11H,12H2,1H3,(H,23,25).
What are the key properties of N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1294813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).