N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide

C21H13ClN2O4 — CID 4995674

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13ClN2O4/c22-14-7-5-13(21-24-15-3-1-2-4-17(15)28-21)9-16(14)23-20(25)12-6-8-18-19(10-12)27-11-26-18/h1-10H,11H2,(H,23,25)
InChIKeyUHEQEERBAAOIGE-UHFFFAOYSA-N
MW392.80 g/mol
LogP5.13
Rot. Bonds3

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

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4995674) has the molecular formula C21H13ClN2O4 and a molecular weight of 392.80 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4995674
Molecular FormulaC21H13ClN2O4
Molecular Weight392.80 g/mol
Exact Mass392.06
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13ClN2O4/c22-14-7-5-13(21-24-15-3-1-2-4-17(15)28-21)9-16(14)23-20(25)12-6-8-18-19(10-12)27-11-26-18/h1-10H,11H2,(H,23,25)
InChIKeyUHEQEERBAAOIGE-UHFFFAOYSA-N
XLogP5.13
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115186
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090032
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
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-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 135645667
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
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
CID 168522165
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-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 41330051
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]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide (CID 4995674) is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UHEQEERBAAOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4/c22-14-7-5-13(21-24-15-3-1-2-4-17(15)28-21)9-16(14)23-20(25)12-6-8-18-19(10-12)27-11-26-18/h1-10H,11H2,(H,23,25).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 392.80 g/mol, XLogP of 5.13, 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4995674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).