2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

C25H26N4O4 — CID 41187702

IUPAC2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)c1
InChIInChI=1S/C25H26N4O4/c1-16-23(24(28-33-16)17-8-5-4-6-9-17)25-27-26-22(32-25)15-29-13-7-10-20(29)19-14-18(30-2)11-12-21(19)31-3/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3/t20-/m0/s1
InChIKeyCQGYEQYDOLLVSG-FQEVSTJZSA-N
MW446.51 g/mol
LogP5.05
Rot. Bonds7

About 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole (PubChem CID 41187702) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
PubChem CID41187702
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)c1
InChIInChI=1S/C25H26N4O4/c1-16-23(24(28-33-16)17-8-5-4-6-9-17)25-27-26-22(32-25)15-29-13-7-10-20(29)19-14-18(30-2)11-12-21(19)31-3/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3/t20-/m0/s1
InChIKeyCQGYEQYDOLLVSG-FQEVSTJZSA-N
XLogP5.05
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 40855326
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 128941234
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 78815481
2-[(2-ethylpiperidin-1-yl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 51223519
(2R)-1-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-2-carboxamide
CID 9292585
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 11931900
1-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-ol
CID 26519005
3-[2-(difluoromethoxy)phenyl]-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78815482
2-[(4-ethoxypiperidin-1-yl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 55988343
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CID 17449742

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole (CID 41187702) is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole is COc1ccc(OC)c([C@@H]2CCCN2Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)c1.
What is the InChIKey of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is CQGYEQYDOLLVSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-23(24(28-33-16)17-8-5-4-6-9-17)25-27-26-22(32-25)15-29-13-7-10-20(29)19-14-18(30-2)11-12-21(19)31-3/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole?
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 446.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 41187702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).