[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol

C25H26N4OS — CID 20720258

IUPAC[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol
SMILESCCN1CCN(c2nc(-c3ccc(C(O)c4nccs4)cc3)cc3ccccc23)CC1
InChIInChI=1S/C25H26N4OS/c1-2-28-12-14-29(15-13-28)24-21-6-4-3-5-20(21)17-22(27-24)18-7-9-19(10-8-18)23(30)25-26-11-16-31-25/h3-11,16-17,23,30H,2,12-15H2,1H3
InChIKeyGVVYMEPANBAXRC-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.58
Rot. Bonds5

About [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol

[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol (PubChem CID 20720258) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol
PubChem CID20720258
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol
SMILESCCN1CCN(c2nc(-c3ccc(C(O)c4nccs4)cc3)cc3ccccc23)CC1
InChIInChI=1S/C25H26N4OS/c1-2-28-12-14-29(15-13-28)24-21-6-4-3-5-20(21)17-22(27-24)18-7-9-19(10-8-18)23(30)25-26-11-16-31-25/h3-11,16-17,23,30H,2,12-15H2,1H3
InChIKeyGVVYMEPANBAXRC-UHFFFAOYSA-N
XLogP4.58
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol (CID 20720258) is [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol is CCN1CCN(c2nc(-c3ccc(C(O)c4nccs4)cc3)cc3ccccc23)CC1.
What is the InChIKey of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is GVVYMEPANBAXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-2-28-12-14-29(15-13-28)24-21-6-4-3-5-20(21)17-22(27-24)18-7-9-19(10-8-18)23(30)25-26-11-16-31-25/h3-11,16-17,23,30H,2,12-15H2,1H3.
What are the key properties of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol?
[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 430.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 20720258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).