1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one

C24H33N3O2S — CID 100647046

IUPAC1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C24H33N3O2S/c1-23(2,3)14-22(28)27-12-9-24(29,10-13-27)20-17-30-21(25-20)16-26-11-8-18-6-4-5-7-19(18)15-26/h4-7,17,29H,8-16H2,1-3H3
InChIKeyCJIXCKXEBCGJHE-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.95
Rot. Bonds4

About 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 100647046) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID100647046
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C24H33N3O2S/c1-23(2,3)14-22(28)27-12-9-24(29,10-13-27)20-17-30-21(25-20)16-26-11-8-18-6-4-5-7-19(18)15-26/h4-7,17,29H,8-16H2,1-3H3
InChIKeyCJIXCKXEBCGJHE-UHFFFAOYSA-N
XLogP3.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one (CID 100647046) is 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CJIXCKXEBCGJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-23(2,3)14-22(28)27-12-9-24(29,10-13-27)20-17-30-21(25-20)16-26-11-8-18-6-4-5-7-19(18)15-26/h4-7,17,29H,8-16H2,1-3H3.
What are the key properties of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 427.61 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 100647046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).