3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione

C23H27N3O4S — CID 24505359

IUPAC3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2nn(CN3CCCC3c3ccc(OC)cc3OC)c(=S)o2)cc1
InChIInChI=1S/C23H27N3O4S/c1-27-17-8-6-16(7-9-17)13-22-24-26(23(31)30-22)15-25-12-4-5-20(25)19-11-10-18(28-2)14-21(19)29-3/h6-11,14,20H,4-5,12-13,15H2,1-3H3
InChIKeyDCXQIQVIHGXVIX-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.62
Rot. Bonds8

About 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione

3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 24505359) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID24505359
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2nn(CN3CCCC3c3ccc(OC)cc3OC)c(=S)o2)cc1
InChIInChI=1S/C23H27N3O4S/c1-27-17-8-6-16(7-9-17)13-22-24-26(23(31)30-22)15-25-12-4-5-20(25)19-11-10-18(28-2)14-21(19)29-3/h6-11,14,20H,4-5,12-13,15H2,1-3H3
InChIKeyDCXQIQVIHGXVIX-UHFFFAOYSA-N
XLogP4.62
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 40686773
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56818743
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285560

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione (CID 24505359) is 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(Cc2nn(CN3CCCC3c3ccc(OC)cc3OC)c(=S)o2)cc1.
What is the InChIKey of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is DCXQIQVIHGXVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-27-17-8-6-16(7-9-17)13-22-24-26(23(31)30-22)15-25-12-4-5-20(25)19-11-10-18(28-2)14-21(19)29-3/h6-11,14,20H,4-5,12-13,15H2,1-3H3.
What are the key properties of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione?
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 441.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 24505359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).