N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C25H22N4O4 — CID 74442865

IUPACN-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CC(NC(=O)c2ccc3c(c2)OCO3)CC1c1nc(-c2ccc3ccccc3c2)no1
InChIInChI=1S/C25H22N4O4/c1-29-13-19(26-24(30)18-8-9-21-22(11-18)32-14-31-21)12-20(29)25-27-23(28-33-25)17-7-6-15-4-2-3-5-16(15)10-17/h2-11,19-20H,12-14H2,1H3,(H,26,30)
InChIKeyHDBSTLVYRCSDOH-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.79
Rot. Bonds4

About N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 74442865) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID74442865
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC NameN-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CC(NC(=O)c2ccc3c(c2)OCO3)CC1c1nc(-c2ccc3ccccc3c2)no1
InChIInChI=1S/C25H22N4O4/c1-29-13-19(26-24(30)18-8-9-21-22(11-18)32-14-31-21)12-20(29)25-27-23(28-33-25)17-7-6-15-4-2-3-5-16(15)10-17/h2-11,19-20H,12-14H2,1H3,(H,26,30)
InChIKeyHDBSTLVYRCSDOH-UHFFFAOYSA-N
XLogP3.79
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzamide
CID 28960994
N-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 74577598
1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 162836939
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 28961023
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
N-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-4-phenylbenzamide
CID 28960954
4-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338790
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
CID 28961042
4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 25338759
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 74442865) is N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is CN1CC(NC(=O)c2ccc3c(c2)OCO3)CC1c1nc(-c2ccc3ccccc3c2)no1.
What is the InChIKey of N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HDBSTLVYRCSDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-29-13-19(26-24(30)18-8-9-21-22(11-18)32-14-31-21)12-20(29)25-27-23(28-33-25)17-7-6-15-4-2-3-5-16(15)10-17/h2-11,19-20H,12-14H2,1H3,(H,26,30).
What are the key properties of N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 74442865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).