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

C28H27N5OS2 — CID 22502656

IUPAC[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol
SMILESCCN1CCN(c2nc(-c3ccc(C(O)(c4nccs4)c4nccs4)cc3)cc3ccccc23)CC1
InChIInChI=1S/C28H27N5OS2/c1-2-32-13-15-33(16-14-32)25-23-6-4-3-5-21(23)19-24(31-25)20-7-9-22(10-8-20)28(34,26-29-11-17-35-26)27-30-12-18-36-27/h3-12,17-19,34H,2,13-16H2,1H3
InChIKeyLRAXMPDFLSGNKX-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.24
Rot. Bonds6

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

[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol (PubChem CID 22502656) has the molecular formula C28H27N5OS2 and a molecular weight of 513.69 g/mol. Its IUPAC name is [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol
PubChem CID22502656
Molecular FormulaC28H27N5OS2
Molecular Weight513.69 g/mol
Exact Mass513.17
IUPAC Name[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol
SMILESCCN1CCN(c2nc(-c3ccc(C(O)(c4nccs4)c4nccs4)cc3)cc3ccccc23)CC1
InChIInChI=1S/C28H27N5OS2/c1-2-32-13-15-33(16-14-32)25-23-6-4-3-5-21(23)19-24(31-25)20-7-9-22(10-8-20)28(34,26-29-11-17-35-26)27-30-12-18-36-27/h3-12,17-19,34H,2,13-16H2,1H3
InChIKeyLRAXMPDFLSGNKX-UHFFFAOYSA-N
XLogP5.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol?
The IUPAC name of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol (CID 22502656) is [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol?
The canonical SMILES for [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol is CCN1CCN(c2nc(-c3ccc(C(O)(c4nccs4)c4nccs4)cc3)cc3ccccc23)CC1.
What is the InChIKey of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol?
The InChIKey is LRAXMPDFLSGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS2/c1-2-32-13-15-33(16-14-32)25-23-6-4-3-5-21(23)19-24(31-25)20-7-9-22(10-8-20)28(34,26-29-11-17-35-26)27-30-12-18-36-27/h3-12,17-19,34H,2,13-16H2,1H3.
What are the key properties of [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol?
[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol has a molecular weight of 513.69 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-bis(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 22502656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).