1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid

C19H22N2O5S — CID 45341282

IUPAC1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)O)CC3)s2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-11-16(18(22)21-8-6-12(7-9-21)19(23)24)27-17(20-11)13-4-5-14(25-2)15(10-13)26-3/h4-5,10,12H,6-9H2,1-3H3,(H,23,24)
InChIKeyGDUMQSNCCIJJDO-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.07
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid

1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid (PubChem CID 45341282) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
PubChem CID45341282
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)O)CC3)s2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-11-16(18(22)21-8-6-12(7-9-21)19(23)24)27-17(20-11)13-4-5-14(25-2)15(10-13)26-3/h4-5,10,12H,6-9H2,1-3H3,(H,23,24)
InChIKeyGDUMQSNCCIJJDO-UHFFFAOYSA-N
XLogP3.07
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 154737683
[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-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3,4-dimethylphenoxy)piperidin-1-yl]methanone
CID 55803749
1-[2-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 51053925
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 41247494
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-(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
[4-(3-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 42537603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid (CID 45341282) is 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(C)c(C(=O)N3CCC(C(=O)O)CC3)s2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is GDUMQSNCCIJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-11-16(18(22)21-8-6-12(7-9-21)19(23)24)27-17(20-11)13-4-5-14(25-2)15(10-13)26-3/h4-5,10,12H,6-9H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid?
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45341282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).