[2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol

C25H26N4OS — CID 22503080

IUPAC[2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol
SMILESCCN1CCN(c2nc(-c3ccc(-c4nccs4)cc3CO)cc3ccccc23)CC1
InChIInChI=1S/C25H26N4OS/c1-2-28-10-12-29(13-11-28)24-22-6-4-3-5-18(22)16-23(27-24)21-8-7-19(15-20(21)17-30)25-26-9-14-31-25/h3-9,14-16,30H,2,10-13,17H2,1H3
InChIKeyGDGFNUIKRCPMEH-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.66
Rot. Bonds5

About [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol

[2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol (PubChem CID 22503080) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol
PubChem CID22503080
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name[2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol
SMILESCCN1CCN(c2nc(-c3ccc(-c4nccs4)cc3CO)cc3ccccc23)CC1
InChIInChI=1S/C25H26N4OS/c1-2-28-10-12-29(13-11-28)24-22-6-4-3-5-18(22)16-23(27-24)21-8-7-19(15-20(21)17-30)25-26-9-14-31-25/h3-9,14-16,30H,2,10-13,17H2,1H3
InChIKeyGDGFNUIKRCPMEH-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol?
The IUPAC name of [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol (CID 22503080) is [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol.
What is the SMILES notation for [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol?
The canonical SMILES for [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol is CCN1CCN(c2nc(-c3ccc(-c4nccs4)cc3CO)cc3ccccc23)CC1.
What is the InChIKey of [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol?
The InChIKey is GDGFNUIKRCPMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-2-28-10-12-29(13-11-28)24-22-6-4-3-5-18(22)16-23(27-24)21-8-7-19(15-20(21)17-30)25-26-9-14-31-25/h3-9,14-16,30H,2,10-13,17H2,1H3.
What are the key properties of [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol?
[2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol has a molecular weight of 430.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-5-(1,3-thiazol-2-yl)phenyl]methanol is sourced from PubChem (CID 22503080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).