4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole

C20H28N2OS — CID 99809569

IUPAC4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole
SMILESCCO[C@@H](C)c1nc(CN2CCC[C@@H]2c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C20H28N2OS/c1-5-23-16(4)20-21-18(13-24-20)12-22-10-6-7-19(22)17-9-8-14(2)15(3)11-17/h8-9,11,13,16,19H,5-7,10,12H2,1-4H3/t16-,19+/m0/s1
InChIKeyBFVQJOPRDLKUOZ-QFBILLFUSA-N
MW344.52 g/mol
LogP5.19
Rot. Bonds6

About 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole

4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole (PubChem CID 99809569) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole
PubChem CID99809569
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole
SMILESCCO[C@@H](C)c1nc(CN2CCC[C@@H]2c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C20H28N2OS/c1-5-23-16(4)20-21-18(13-24-20)12-22-10-6-7-19(22)17-9-8-14(2)15(3)11-17/h8-9,11,13,16,19H,5-7,10,12H2,1-4H3/t16-,19+/m0/s1
InChIKeyBFVQJOPRDLKUOZ-QFBILLFUSA-N
XLogP5.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole with MolForge

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Related Compounds

1-[1-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]piperidin-2-yl]ethanol
CID 111434600
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-ethyl-1,3-thiazole
CID 134001184
2-(1-ethoxyethyl)-4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 120754439
2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 38082765
2-[(1S)-1-ethoxyethyl]-4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95773430
3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 95584318
2-ethyl-4-[(2-phenylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 134050920
(3R)-1-[[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-N-ethylpiperidine-3-carboxamide
CID 95632261
2-(1-ethoxyethyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 122157188
2-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 75467676
2-(1-ethoxyethyl)-4-[[4-(8-fluoro-2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 133368265
N-ethyl-N-[4-[[2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 47054143

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole?
The IUPAC name of 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole (CID 99809569) is 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole?
The canonical SMILES for 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole is CCO[C@@H](C)c1nc(CN2CCC[C@@H]2c2ccc(C)c(C)c2)cs1.
What is the InChIKey of 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole?
The InChIKey is BFVQJOPRDLKUOZ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-5-23-16(4)20-21-18(13-24-20)12-22-10-6-7-19(22)17-9-8-14(2)15(3)11-17/h8-9,11,13,16,19H,5-7,10,12H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole?
4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole has a molecular weight of 344.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole is sourced from PubChem (CID 99809569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).