(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

C22H24N4O4 — CID 95057872

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-28-17-10-8-16(9-11-17)20-24-21(30-25-20)19-7-4-12-26(19)22(27)23-14-15-5-3-6-18(13-15)29-2/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyXBTBWNPJZREILU-IBGZPJMESA-N
MW408.46 g/mol
LogP3.80
Rot. Bonds6

About (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 95057872) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID95057872
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-28-17-10-8-16(9-11-17)20-24-21(30-25-20)19-7-4-12-26(19)22(27)23-14-15-5-3-6-18(13-15)29-2/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyXBTBWNPJZREILU-IBGZPJMESA-N
XLogP3.80
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057870
N-benzyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 5214054
1-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 125127150
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
(2R)-N-benzyl-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7301605
N-(3-methoxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4567625
(2S)-N-benzyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057942
(2R)-N-[(3-methoxyphenyl)methyl]-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95056302
(3-fluorophenyl)-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7236954
3-(3-methoxyphenyl)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 53206140
(2R)-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7415297
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide (CID 95057872) is (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide is COc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is XBTBWNPJZREILU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-17-10-8-16(9-11-17)20-24-21(30-25-20)19-7-4-12-26(19)22(27)23-14-15-5-3-6-18(13-15)29-2/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
(2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 95057872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).