2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

C16H21N3O2S — CID 124721396

IUPAC2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc([C@H]2CCCN2Cc2nnc(C)s2)c(OC)c1
InChIInChI=1S/C16H21N3O2S/c1-11-17-18-16(22-11)10-19-8-4-5-14(19)13-7-6-12(20-2)9-15(13)21-3/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m1/s1
InChIKeyACHFBWJAMGXUKE-CQSZACIVSA-N
MW319.43 g/mol
LogP3.20
Rot. Bonds5

About 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 124721396) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID124721396
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc([C@H]2CCCN2Cc2nnc(C)s2)c(OC)c1
InChIInChI=1S/C16H21N3O2S/c1-11-17-18-16(22-11)10-19-8-4-5-14(19)13-7-6-12(20-2)9-15(13)21-3/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m1/s1
InChIKeyACHFBWJAMGXUKE-CQSZACIVSA-N
XLogP3.20
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118771820
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
5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897748
5-chloro-2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 94343768
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 51260690
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 18087139
2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124730454
8-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]quinoline
CID 30385062
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
4-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94385398
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 124721396) is 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is COc1ccc([C@H]2CCCN2Cc2nnc(C)s2)c(OC)c1.
What is the InChIKey of 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is ACHFBWJAMGXUKE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-17-18-16(22-11)10-19-8-4-5-14(19)13-7-6-12(20-2)9-15(13)21-3/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 319.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 124721396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).