5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine

C27H29N5S — CID 166786936

IUPAC5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
SMILESC=C(Nc1cc2cc(-c3cnc(N)s3)ccc2cn1)c1cccc(CC2CCN(C)CC2)c1
InChIInChI=1S/C27H29N5S/c1-18(21-5-3-4-20(13-21)12-19-8-10-32(2)11-9-19)31-26-15-24-14-22(6-7-23(24)16-29-26)25-17-30-27(28)33-25/h3-7,13-17,19H,1,8-12H2,2H3,(H2,28,30)(H,29,31)
InChIKeyRJWZSEWGKZYJNN-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.91
Rot. Bonds6

About 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine

5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine (PubChem CID 166786936) has the molecular formula C27H29N5S and a molecular weight of 455.63 g/mol. Its IUPAC name is 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
PubChem CID166786936
Molecular FormulaC27H29N5S
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC Name5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
SMILESC=C(Nc1cc2cc(-c3cnc(N)s3)ccc2cn1)c1cccc(CC2CCN(C)CC2)c1
InChIInChI=1S/C27H29N5S/c1-18(21-5-3-4-20(13-21)12-19-8-10-32(2)11-9-19)31-26-15-24-14-22(6-7-23(24)16-29-26)25-17-30-27(28)33-25/h3-7,13-17,19H,1,8-12H2,2H3,(H2,28,30)(H,29,31)
InChIKeyRJWZSEWGKZYJNN-UHFFFAOYSA-N
XLogP5.91
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine (CID 166786936) is 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine is C=C(Nc1cc2cc(-c3cnc(N)s3)ccc2cn1)c1cccc(CC2CCN(C)CC2)c1.
What is the InChIKey of 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
The InChIKey is RJWZSEWGKZYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5S/c1-18(21-5-3-4-20(13-21)12-19-8-10-32(2)11-9-19)31-26-15-24-14-22(6-7-23(24)16-29-26)25-17-30-27(28)33-25/h3-7,13-17,19H,1,8-12H2,2H3,(H2,28,30)(H,29,31).
What are the key properties of 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine has a molecular weight of 455.63 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 166786936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).