[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C17H20N2O4S — CID 154737683

IUPAC[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CC[C@H](O)C3)s2)cc1OC
InChIInChI=1S/C17H20N2O4S/c1-10-15(17(21)19-7-6-12(20)9-19)24-16(18-10)11-4-5-13(22-2)14(8-11)23-3/h4-5,8,12,20H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyHUQDHFDXBFMRQJ-LBPRGKRZSA-N
MW348.42 g/mol
LogP2.34
Rot. Bonds4

About [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 154737683) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID154737683
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CC[C@H](O)C3)s2)cc1OC
InChIInChI=1S/C17H20N2O4S/c1-10-15(17(21)19-7-6-12(20)9-19)24-16(18-10)11-4-5-13(22-2)14(8-11)23-3/h4-5,8,12,20H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyHUQDHFDXBFMRQJ-LBPRGKRZSA-N
XLogP2.34
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 41247494
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3,4-dimethylphenoxy)piperidin-1-yl]methanone
CID 55803749
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 43020040
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119633380
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 30688944
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
2-(3,4-dimethoxyphenyl)-4-methyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide
CID 119452667
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55651256

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 154737683) is [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CC[C@H](O)C3)s2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is HUQDHFDXBFMRQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-15(17(21)19-7-6-12(20)9-19)24-16(18-10)11-4-5-13(22-2)14(8-11)23-3/h4-5,8,12,20H,6-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 348.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 154737683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).