1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol

C21H26N4OS — CID 22503008

IUPAC1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol
SMILESCCC(O)c1ncc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)s1
InChIInChI=1S/C21H26N4OS/c1-3-18(26)21-22-14-19(27-21)17-13-15-7-5-6-8-16(15)20(23-17)25-11-9-24(4-2)10-12-25/h5-8,13-14,18,26H,3-4,9-12H2,1-2H3
InChIKeyQQYOHMDYCKZRJI-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.94
Rot. Bonds5

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

1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol (PubChem CID 22503008) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol
PubChem CID22503008
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol
SMILESCCC(O)c1ncc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)s1
InChIInChI=1S/C21H26N4OS/c1-3-18(26)21-22-14-19(27-21)17-13-15-7-5-6-8-16(15)20(23-17)25-11-9-24(4-2)10-12-25/h5-8,13-14,18,26H,3-4,9-12H2,1-2H3
InChIKeyQQYOHMDYCKZRJI-UHFFFAOYSA-N
XLogP3.94
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol?
The IUPAC name of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol (CID 22503008) is 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol is CCC(O)c1ncc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)s1.
What is the InChIKey of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol?
The InChIKey is QQYOHMDYCKZRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-18(26)21-22-14-19(27-21)17-13-15-7-5-6-8-16(15)20(23-17)25-11-9-24(4-2)10-12-25/h5-8,13-14,18,26H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol?
1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol has a molecular weight of 382.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-1,3-thiazol-2-yl]propan-1-ol is sourced from PubChem (CID 22503008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).