N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

C22H22N4O5 — CID 53039452

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C22H22N4O5/c1-28-16-7-4-14(5-8-16)20-24-21(31-25-20)17-3-2-10-26(17)22(27)23-15-6-9-18-19(13-15)30-12-11-29-18/h4-9,13,17H,2-3,10-12H2,1H3,(H,23,27)
InChIKeyODEFMRBDUSVYKC-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.89
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 53039452) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID53039452
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C22H22N4O5/c1-28-16-7-4-14(5-8-16)20-24-21(31-25-20)17-3-2-10-26(17)22(27)23-15-6-9-18-19(13-15)30-12-11-29-18/h4-9,13,17H,2-3,10-12H2,1H3,(H,23,27)
InChIKeyODEFMRBDUSVYKC-UHFFFAOYSA-N
XLogP3.89
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039444
(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 7412499
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 5043019
N-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4668116
N-(3-methoxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4567625
(2S)-N-(3,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7410850
(2R)-N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7219015
(2R)-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7415297
(2S)-N-(4-methoxyphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7493268
(2R)-N-(2-bromophenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 93049749
(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 7262323
N-(4-bromophenyl)-2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4239791

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide (CID 53039452) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide is COc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is ODEFMRBDUSVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-28-16-7-4-14(5-8-16)20-24-21(31-25-20)17-3-2-10-26(17)22(27)23-15-6-9-18-19(13-15)30-12-11-29-18/h4-9,13,17H,2-3,10-12H2,1H3,(H,23,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53039452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).