(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

C17H23ClN2O2S — CID 99937483

IUPAC(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCOc1cc(Cl)c(CN(C)[C@H](C)c2nc(C)sc2C)cc1OC
InChIInChI=1S/C17H23ClN2O2S/c1-10(17-11(2)23-12(3)19-17)20(4)9-13-7-15(21-5)16(22-6)8-14(13)18/h7-8,10H,9H2,1-6H3/t10-/m1/s1
InChIKeyQSYZCFWACWVKEG-SNVBAGLBSA-N
MW354.90 g/mol
LogP4.62
Rot. Bonds6

About (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (PubChem CID 99937483) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
PubChem CID99937483
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCOc1cc(Cl)c(CN(C)[C@H](C)c2nc(C)sc2C)cc1OC
InChIInChI=1S/C17H23ClN2O2S/c1-10(17-11(2)23-12(3)19-17)20(4)9-13-7-15(21-5)16(22-6)8-14(13)18/h7-8,10H,9H2,1-6H3/t10-/m1/s1
InChIKeyQSYZCFWACWVKEG-SNVBAGLBSA-N
XLogP4.62
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-N-methylethanamine
CID 99932010
(1S)-N-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
CID 42095693
N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-methylsulfanylpropan-1-amine
CID 99932436
4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 126425178
5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 135101045
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
CID 124750849
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(4-imidazol-1-ylphenyl)methyl]-N-methylethanamine
CID 56709254
5-chloro-N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-2-carboxamide
CID 96575331
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine
CID 45217338
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622843
5-chloro-2-methoxy-4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenol
CID 126840898
1-(3,4-dichlorophenyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 43109283

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The IUPAC name of (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (CID 99937483) is (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.
What is the SMILES notation for (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The canonical SMILES for (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is COc1cc(Cl)c(CN(C)[C@H](C)c2nc(C)sc2C)cc1OC.
What is the InChIKey of (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The InChIKey is QSYZCFWACWVKEG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-10(17-11(2)23-12(3)19-17)20(4)9-13-7-15(21-5)16(22-6)8-14(13)18/h7-8,10H,9H2,1-6H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
(1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine has a molecular weight of 354.90 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 99937483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).