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

C18H13ClN2O4 — CID 35042577

IUPAC(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc(Cl)cc2)no1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H13ClN2O4/c19-12-7-5-11(6-8-12)13-9-17(25-21-13)20-18(22)16-10-23-14-3-1-2-4-15(14)24-16/h1-9,16H,10H2,(H,20,22)/t16-/m0/s1
InChIKeyLRZYJMFTUGXRDJ-INIZCTEOSA-N
MW356.77 g/mol
LogP3.77
Rot. Bonds3

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

(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 35042577) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID35042577
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc(Cl)cc2)no1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H13ClN2O4/c19-12-7-5-11(6-8-12)13-9-17(25-21-13)20-18(22)16-10-23-14-3-1-2-4-15(14)24-16/h1-9,16H,10H2,(H,20,22)/t16-/m0/s1
InChIKeyLRZYJMFTUGXRDJ-INIZCTEOSA-N
XLogP3.77
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7647757
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]cyclohexanecarboxamide
CID 112503058
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-3-cyclohexylurea
CID 112503079
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40986066
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42582340
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 35042577) is (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cc(-c2ccc(Cl)cc2)no1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LRZYJMFTUGXRDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-12-7-5-11(6-8-12)13-9-17(25-21-13)20-18(22)16-10-23-14-3-1-2-4-15(14)24-16/h1-9,16H,10H2,(H,20,22)/t16-/m0/s1.
What are the key properties of (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 356.77 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 35042577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).