2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C24H28N4OS — CID 10002242

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H28N4OS/c29-24-20-8-2-1-7-19(20)11-14-28(24)13-6-5-12-26-15-17-27(18-16-26)23-21-9-3-4-10-22(21)30-25-23/h1-4,7-10H,5-6,11-18H2
InChIKeyXUBYSOXUXGRFJY-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 10002242) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID10002242
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H28N4OS/c29-24-20-8-2-1-7-19(20)11-14-28(24)13-6-5-12-26-15-17-27(18-16-26)23-21-9-3-4-10-22(21)30-25-23/h1-4,7-10H,5-6,11-18H2
InChIKeyXUBYSOXUXGRFJY-UHFFFAOYSA-N
XLogP3.90
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 10002242) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is XUBYSOXUXGRFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c29-24-20-8-2-1-7-19(20)11-14-28(24)13-6-5-12-26-15-17-27(18-16-26)23-21-9-3-4-10-22(21)30-25-23/h1-4,7-10H,5-6,11-18H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 420.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10002242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).