1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C23H27N3OS — CID 159972288

IUPAC1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)C1
InChIInChI=1S/C23H27N3OS/c1-16(2)13-26-7-3-4-19(14-26)22(27)10-21-9-20-8-17(23-12-24-15-28-23)5-6-18(20)11-25-21/h5-6,8-9,11-12,15-16,19H,3-4,7,10,13-14H2,1-2H3
InChIKeyOERXHKTUAREBNC-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.84
Rot. Bonds6

About 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 159972288) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID159972288
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)C1
InChIInChI=1S/C23H27N3OS/c1-16(2)13-26-7-3-4-19(14-26)22(27)10-21-9-20-8-17(23-12-24-15-28-23)5-6-18(20)11-25-21/h5-6,8-9,11-12,15-16,19H,3-4,7,10,13-14H2,1-2H3
InChIKeyOERXHKTUAREBNC-UHFFFAOYSA-N
XLogP4.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
CID 158831170
1-[(3R)-1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 159778819
1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 149477859
1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)-2,7-naphthyridin-3-yl]ethanone
CID 158814116
1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 148624292
1-(1-cyclobutyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;bis(1-cyclohexyl-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone);1-[4-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-fluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[(3R)-1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[(3S)-1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propylpiperidin-4-yl)ethanone
CID 159825756
1-(3,3-difluorocyclobutyl)-2-[6-(1,3-thiazol-5-yl)-2,7-naphthyridin-3-yl]ethanone
CID 153200393
2-[2-(1,3-thiazol-5-yl)-1,6-naphthyridin-7-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
CID 159784570
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 158589955
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-cyclopropyl-2-[6-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
CID 153047803

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 159972288) is 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is CC(C)CN1CCCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)C1.
What is the InChIKey of 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is OERXHKTUAREBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-16(2)13-26-7-3-4-19(14-26)22(27)10-21-9-20-8-17(23-12-24-15-28-23)5-6-18(20)11-25-21/h5-6,8-9,11-12,15-16,19H,3-4,7,10,13-14H2,1-2H3.
What are the key properties of 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 393.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159972288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).