2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole

C18H19ClN4S — CID 133476539

IUPAC2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C18H19ClN4S/c1-13(18-20-6-11-24-18)22-7-9-23(10-8-22)16-12-14-4-2-3-5-15(14)17(19)21-16/h2-6,11-13H,7-10H2,1H3
InChIKeyDJQPBCYPHLAZFN-UHFFFAOYSA-N
MW358.90 g/mol
LogP4.23
Rot. Bonds3

About 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole

2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 133476539) has the molecular formula C18H19ClN4S and a molecular weight of 358.90 g/mol. Its IUPAC name is 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID133476539
Molecular FormulaC18H19ClN4S
Molecular Weight358.90 g/mol
Exact Mass358.10
IUPAC Name2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C18H19ClN4S/c1-13(18-20-6-11-24-18)22-7-9-23(10-8-22)16-12-14-4-2-3-5-15(14)17(19)21-16/h2-6,11-13H,7-10H2,1H3
InChIKeyDJQPBCYPHLAZFN-UHFFFAOYSA-N
XLogP4.23
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole (CID 133476539) is 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole is CC(c1nccs1)N1CCN(c2cc3ccccc3c(Cl)n2)CC1.
What is the InChIKey of 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is DJQPBCYPHLAZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S/c1-13(18-20-6-11-24-18)22-7-9-23(10-8-22)16-12-14-4-2-3-5-15(14)17(19)21-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole?
2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 358.90 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 133476539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).