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

C21H27N3O3S — CID 100647235

IUPAC1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C21H27N3O3S/c1-27-14-20(25)24-10-7-21(26,8-11-24)18-15-28-19(22-18)13-23-9-6-16-4-2-3-5-17(16)12-23/h2-5,15,26H,6-14H2,1H3
InChIKeyDYPNSJHHUVZSLI-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.16
Rot. Bonds5

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

1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone (PubChem CID 100647235) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 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]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone
PubChem CID100647235
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C21H27N3O3S/c1-27-14-20(25)24-10-7-21(26,8-11-24)18-15-28-19(22-18)13-23-9-6-16-4-2-3-5-17(16)12-23/h2-5,15,26H,6-14H2,1H3
InChIKeyDYPNSJHHUVZSLI-UHFFFAOYSA-N
XLogP2.16
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-methoxyethanone?
The IUPAC name of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone (CID 100647235) is 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone.
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]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is DYPNSJHHUVZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-14-20(25)24-10-7-21(26,8-11-24)18-15-28-19(22-18)13-23-9-6-16-4-2-3-5-17(16)12-23/h2-5,15,26H,6-14H2,1H3.
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]-2-methoxyethanone?
1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-2-methoxyethanone has a molecular weight of 401.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methoxyethanone is sourced from PubChem (CID 100647235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).