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

C23H17ClN2O4 — CID 3161496

IUPACN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1
InChIInChI=1S/C23H17ClN2O4/c1-13-2-6-17-20(10-13)30-23(26-17)15-3-5-16(24)18(11-15)25-22(27)14-4-7-19-21(12-14)29-9-8-28-19/h2-7,10-12H,8-9H2,1H3,(H,25,27)
InChIKeyDNBLBWLMWQSWJP-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.48
Rot. Bonds3

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

N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3161496) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3161496
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC NameN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1
InChIInChI=1S/C23H17ClN2O4/c1-13-2-6-17-20(10-13)30-23(26-17)15-3-5-16(24)18(11-15)25-22(27)14-4-7-19-21(12-14)29-9-8-28-19/h2-7,10-12H,8-9H2,1H3,(H,25,27)
InChIKeyDNBLBWLMWQSWJP-UHFFFAOYSA-N
XLogP5.48
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3161496) is N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1.
What is the InChIKey of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DNBLBWLMWQSWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-13-2-6-17-20(10-13)30-23(26-17)15-3-5-16(24)18(11-15)25-22(27)14-4-7-19-21(12-14)29-9-8-28-19/h2-7,10-12H,8-9H2,1H3,(H,25,27).
What are the key properties of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 420.85 g/mol, XLogP of 5.48, 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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3161496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).