2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone

C23H28N4O3S — CID 139008515

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCCC(Cc4nccn4C)C3)cs2)cc1OC
InChIInChI=1S/C23H28N4O3S/c1-26-10-8-24-21(26)11-16-5-4-9-27(14-16)22(28)13-18-15-31-23(25-18)17-6-7-19(29-2)20(12-17)30-3/h6-8,10,12,15-16H,4-5,9,11,13-14H2,1-3H3
InChIKeyHAEZSYUHGIOUKT-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 139008515) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
PubChem CID139008515
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCCC(Cc4nccn4C)C3)cs2)cc1OC
InChIInChI=1S/C23H28N4O3S/c1-26-10-8-24-21(26)11-16-5-4-9-27(14-16)22(28)13-18-15-31-23(25-18)17-6-7-19(29-2)20(12-17)30-3/h6-8,10,12,15-16H,4-5,9,11,13-14H2,1-3H3
InChIKeyHAEZSYUHGIOUKT-UHFFFAOYSA-N
XLogP3.58
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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2-[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile
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US10858362, Example 90
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone (CID 139008515) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone is COc1ccc(-c2nc(CC(=O)N3CCCC(Cc4nccn4C)C3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is HAEZSYUHGIOUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-26-10-8-24-21(26)11-16-5-4-9-27(14-16)22(28)13-18-15-31-23(25-18)17-6-7-19(29-2)20(12-17)30-3/h6-8,10,12,15-16H,4-5,9,11,13-14H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 440.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 139008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).