N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine

C22H26N4S — CID 166955081

IUPACN-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C(C)C)CC1
InChIInChI=1S/C22H26N4S/c1-15(2)26-8-6-17(7-9-26)16(3)25-22-11-20-10-18(21-13-23-14-27-21)4-5-19(20)12-24-22/h4-5,10-15,17H,3,6-9H2,1-2H3,(H,24,25)
InChIKeyWRUAALPNHLLRLE-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.40
Rot. Bonds5

About N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine

N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (PubChem CID 166955081) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
PubChem CID166955081
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC NameN-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C(C)C)CC1
InChIInChI=1S/C22H26N4S/c1-15(2)26-8-6-17(7-9-26)16(3)25-22-11-20-10-18(21-13-23-14-27-21)4-5-19(20)12-24-22/h4-5,10-15,17H,3,6-9H2,1-2H3,(H,24,25)
InChIKeyWRUAALPNHLLRLE-UHFFFAOYSA-N
XLogP5.40
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (CID 166955081) is N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C(C)C)CC1.
What is the InChIKey of N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The InChIKey is WRUAALPNHLLRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-15(2)26-8-6-17(7-9-26)16(3)25-22-11-20-10-18(21-13-23-14-27-21)4-5-19(20)12-24-22/h4-5,10-15,17H,3,6-9H2,1-2H3,(H,24,25).
What are the key properties of N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine has a molecular weight of 378.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is sourced from PubChem (CID 166955081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).