7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C25H29N3O2S — CID 162646030

IUPAC7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C25H29N3O2S/c1-27-13-9-18-7-8-20(17-22(18)25(27)29)30-16-4-12-28-14-10-19(11-15-28)24-21-5-2-3-6-23(21)31-26-24/h2-3,5-8,17,19H,4,9-16H2,1H3
InChIKeyWTAGZKRPXFDEPO-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.57
Rot. Bonds6

About 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 162646030) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID162646030
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C25H29N3O2S/c1-27-13-9-18-7-8-20(17-22(18)25(27)29)30-16-4-12-28-14-10-19(11-15-28)24-21-5-2-3-6-23(21)31-26-24/h2-3,5-8,17,19H,4,9-16H2,1H3
InChIKeyWTAGZKRPXFDEPO-UHFFFAOYSA-N
XLogP4.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.57
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 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 162646030) is 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O.
What is the InChIKey of 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is WTAGZKRPXFDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-27-13-9-18-7-8-20(17-22(18)25(27)29)30-16-4-12-28-14-10-19(11-15-28)24-21-5-2-3-6-23(21)31-26-24/h2-3,5-8,17,19H,4,9-16H2,1H3.
What are the key properties of 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 435.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162646030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).