(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone

C20H20N2OS — CID 110242641

IUPAC(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCC(c2cc3ccccc3cn2)C1
InChIInChI=1S/C20H20N2OS/c1-14-8-10-24-19(14)20(23)22-9-4-7-17(13-22)18-11-15-5-2-3-6-16(15)12-21-18/h2-3,5-6,8,10-12,17H,4,7,9,13H2,1H3
InChIKeyKQPUWMRQBPYPLD-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.62
Rot. Bonds2

About (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone

(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone (PubChem CID 110242641) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
PubChem CID110242641
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCC(c2cc3ccccc3cn2)C1
InChIInChI=1S/C20H20N2OS/c1-14-8-10-24-19(14)20(23)22-9-4-7-17(13-22)18-11-15-5-2-3-6-16(15)12-21-18/h2-3,5-6,8,10-12,17H,4,7,9,13H2,1H3
InChIKeyKQPUWMRQBPYPLD-UHFFFAOYSA-N
XLogP4.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
CID 92598369
(3-methylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 127247570
(5-methylthiophen-3-yl)-[(3R)-3-(1,6-naphthyridin-7-yl)piperidin-1-yl]methanone
CID 92602431
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
CID 92604743
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 110221360
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42532820
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
CID 110221285
2-methyl-N-[2-[2-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841752

Frequently Asked Questions

What is the IUPAC name of (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone (CID 110242641) is (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCCC(c2cc3ccccc3cn2)C1.
What is the InChIKey of (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is KQPUWMRQBPYPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-14-8-10-24-19(14)20(23)22-9-4-7-17(13-22)18-11-15-5-2-3-6-16(15)12-21-18/h2-3,5-6,8,10-12,17H,4,7,9,13H2,1H3.
What are the key properties of (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone?
(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110242641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).