5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride

C16H22ClN3O2S — CID 120897748

IUPAC5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCOc1ccc(C2CCCN2Cc2cnc(N)s2)c(OC)c1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-20-11-5-6-13(15(8-11)21-2)14-4-3-7-19(14)10-12-9-18-16(17)22-12;/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H2,17,18);1H
InChIKeyQKICETZNUZLNFG-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.50
Rot. Bonds5

About 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride

5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 120897748) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID120897748
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCOc1ccc(C2CCCN2Cc2cnc(N)s2)c(OC)c1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-20-11-5-6-13(15(8-11)21-2)14-4-3-7-19(14)10-12-9-18-16(17)22-12;/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H2,17,18);1H
InChIKeyQKICETZNUZLNFG-UHFFFAOYSA-N
XLogP3.50
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
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
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
5-[(2-pyridin-4-ylazepan-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897264
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
5-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120898876
5-[(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
CID 120905071
3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 56818743

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride (CID 120897748) is 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride is COc1ccc(C2CCCN2Cc2cnc(N)s2)c(OC)c1.Cl.
What is the InChIKey of 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is QKICETZNUZLNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c1-20-11-5-6-13(15(8-11)21-2)14-4-3-7-19(14)10-12-9-18-16(17)22-12;/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H2,17,18);1H.
What are the key properties of 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride?
5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 120897748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).