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

C20H22N4S — CID 166702482

IUPACN-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C)CC1
InChIInChI=1S/C20H22N4S/c1-14(15-5-7-24(2)8-6-15)23-20-10-18-9-16(19-12-21-13-25-19)3-4-17(18)11-22-20/h3-4,9-13,15H,1,5-8H2,2H3,(H,22,23)
InChIKeyDYFBVYOIKVNZRA-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.63
Rot. Bonds4

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

N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (PubChem CID 166702482) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
PubChem CID166702482
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC NameN-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C)CC1
InChIInChI=1S/C20H22N4S/c1-14(15-5-7-24(2)8-6-15)23-20-10-18-9-16(19-12-21-13-25-19)3-4-17(18)11-22-20/h3-4,9-13,15H,1,5-8H2,2H3,(H,22,23)
InChIKeyDYFBVYOIKVNZRA-UHFFFAOYSA-N
XLogP4.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-propan-2-ylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166955081
N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954454
N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine
CID 166954917
N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine
CID 138580015
N-[3-(4-fluoropiperidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954731
N-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166702228
N-[3-(3-fluoropyrrolidin-1-yl)prop-1-en-2-yl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954576
4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide
CID 145392537
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954914

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine (CID 166702482) is N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1CCN(C)CC1.
What is the InChIKey of N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
The InChIKey is DYFBVYOIKVNZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-14(15-5-7-24(2)8-6-15)23-20-10-18-9-16(19-12-21-13-25-19)3-4-17(18)11-22-20/h3-4,9-13,15H,1,5-8H2,2H3,(H,22,23).
What are the key properties of N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine?
N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine has a molecular weight of 350.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine is sourced from PubChem (CID 166702482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).