[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone

C20H20N2O2S — CID 92598369

IUPAC[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)s1
InChIInChI=1S/C20H20N2O2S/c1-24-19-9-8-18(25-19)20(23)22-10-4-7-16(13-22)17-11-14-5-2-3-6-15(14)12-21-17/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3/t16-/m0/s1
InChIKeyXKHWVRWLTBAJEF-INIZCTEOSA-N
MW352.46 g/mol
LogP4.32
Rot. Bonds3

About [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone

[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone (PubChem CID 92598369) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
PubChem CID92598369
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)s1
InChIInChI=1S/C20H20N2O2S/c1-24-19-9-8-18(25-19)20(23)22-10-4-7-16(13-22)17-11-14-5-2-3-6-15(14)12-21-17/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3/t16-/m0/s1
InChIKeyXKHWVRWLTBAJEF-INIZCTEOSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 110242641
6-fluoro-2-[1-(5-methoxythiophene-2-carbonyl)piperidin-3-yl]quinoline-3-carboxamide
CID 110238252
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
CID 92604743
(5-methylthiophen-3-yl)-[(3R)-3-(1,6-naphthyridin-7-yl)piperidin-1-yl]methanone
CID 92602431
[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808958
N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 110221360
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
CID 110221285
(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
CID 110221278
1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124957234
1-benzothiophen-2-yl-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103885
(3-aminopiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 119380053
[(3R)-3-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 95809516

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone (CID 92598369) is [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone is COc1ccc(C(=O)N2CCC[C@H](c3cc4ccccc4cn3)C2)s1.
What is the InChIKey of [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone?
The InChIKey is XKHWVRWLTBAJEF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-24-19-9-8-18(25-19)20(23)22-10-4-7-16(13-22)17-11-14-5-2-3-6-15(14)12-21-17/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone?
[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone has a molecular weight of 352.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 92598369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).