1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea

C22H23N5O4 — CID 162836939

IUPAC1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1
InChIInChI=1S/C22H23N5O4/c1-13-3-6-15(7-4-13)23-22(28)24-16-10-17(27(2)11-16)21-25-20(26-31-21)14-5-8-18-19(9-14)30-12-29-18/h3-9,16-17H,10-12H2,1-2H3,(H2,23,24,28)/t16-,17+/m1/s1
InChIKeyDGTXWQPKGPETIN-SJORKVTESA-N
MW421.46 g/mol
LogP3.34
Rot. Bonds4

About 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea

1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea (PubChem CID 162836939) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
PubChem CID162836939
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1
InChIInChI=1S/C22H23N5O4/c1-13-3-6-15(7-4-13)23-22(28)24-16-10-17(27(2)11-16)21-25-20(26-31-21)14-5-8-18-19(9-14)30-12-29-18/h3-9,16-17H,10-12H2,1-2H3,(H2,23,24,28)/t16-,17+/m1/s1
InChIKeyDGTXWQPKGPETIN-SJORKVTESA-N
XLogP3.34
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
N-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 74577598
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
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-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 74442865
1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
CID 74442718
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
CID 28961042
1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74577549
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 25338703

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 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) is 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1.
What is the InChIKey of 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea?
The InChIKey is DGTXWQPKGPETIN-SJORKVTESA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13-3-6-15(7-4-13)23-22(28)24-16-10-17(27(2)11-16)21-25-20(26-31-21)14-5-8-18-19(9-14)30-12-29-18/h3-9,16-17H,10-12H2,1-2H3,(H2,23,24,28)/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea?
1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea has a molecular weight of 421.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 162836939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).