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

C17H12ClN3O4 — CID 7647757

IUPAC(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nonc1-c1ccc(Cl)cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H12ClN3O4/c18-11-7-5-10(6-8-11)15-16(21-25-20-15)19-17(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22)/t14-/m1/s1
InChIKeyBOKBQUOLHCKLPQ-CQSZACIVSA-N
MW357.75 g/mol
LogP3.17
Rot. Bonds3

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

(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7647757) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7647757
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nonc1-c1ccc(Cl)cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H12ClN3O4/c18-11-7-5-10(6-8-11)15-16(21-25-20-15)19-17(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22)/t14-/m1/s1
InChIKeyBOKBQUOLHCKLPQ-CQSZACIVSA-N
XLogP3.17
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7711337
(3R)-N-[4-(4-propan-2-ylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42582340
(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7679425
(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35042577
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19244778
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea
CID 90665261
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61393027
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40986066

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7647757) is (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nonc1-c1ccc(Cl)cc1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BOKBQUOLHCKLPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-11-7-5-10(6-8-11)15-16(21-25-20-15)19-17(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,21,22)/t14-/m1/s1.
What are the key properties of (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 357.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7647757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).