N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine

C20H24N4O2S2 — CID 59534915

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3nc(C)cs3)cc3ccncc23)CC1
InChIInChI=1S/C20H24N4O2S2/c1-3-28(25,26)24-8-5-17(6-9-24)23-19-11-16(20-22-14(2)13-27-20)10-15-4-7-21-12-18(15)19/h4,7,10-13,17,23H,3,5-6,8-9H2,1-2H3
InChIKeyDQCMUISVESSWNJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.89
Rot. Bonds5

About N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine

N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine (PubChem CID 59534915) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
PubChem CID59534915
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3nc(C)cs3)cc3ccncc23)CC1
InChIInChI=1S/C20H24N4O2S2/c1-3-28(25,26)24-8-5-17(6-9-24)23-19-11-16(20-22-14(2)13-27-20)10-15-4-7-21-12-18(15)19/h4,7,10-13,17,23H,3,5-6,8-9H2,1-2H3
InChIKeyDQCMUISVESSWNJ-UHFFFAOYSA-N
XLogP3.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine (CID 59534915) is N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3nc(C)cs3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
The InChIKey is DQCMUISVESSWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-3-28(25,26)24-8-5-17(6-9-24)23-19-11-16(20-22-14(2)13-27-20)10-15-4-7-21-12-18(15)19/h4,7,10-13,17,23H,3,5-6,8-9H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine has a molecular weight of 416.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).