N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine

C21H24N4O2S2 — CID 59534800

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
SMILESCc1cnc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)s1
InChIInChI=1S/C21H24N4O2S2/c1-14-12-23-21(28-14)16-10-15-4-7-22-13-19(15)20(11-16)24-17-5-8-25(9-6-17)29(26,27)18-2-3-18/h4,7,10-13,17-18,24H,2-3,5-6,8-9H2,1H3
InChIKeyLCDVJQYJJMVYCF-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.04
Rot. Bonds5

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine (PubChem CID 59534800) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
PubChem CID59534800
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
SMILESCc1cnc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)s1
InChIInChI=1S/C21H24N4O2S2/c1-14-12-23-21(28-14)16-10-15-4-7-22-13-19(15)20(11-16)24-17-5-8-25(9-6-17)29(26,27)18-2-3-18/h4,7,10-13,17-18,24H,2-3,5-6,8-9H2,1H3
InChIKeyLCDVJQYJJMVYCF-UHFFFAOYSA-N
XLogP4.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine (CID 59534800) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine is Cc1cnc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)s1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
The InChIKey is LCDVJQYJJMVYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-14-12-23-21(28-14)16-10-15-4-7-22-13-19(15)20(11-16)24-17-5-8-25(9-6-17)29(26,27)18-2-3-18/h4,7,10-13,17-18,24H,2-3,5-6,8-9H2,1H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine has a molecular weight of 428.58 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(5-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).