N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide

C21H21N3O2S — CID 178053826

IUPACN-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)NC1CC(C)=Cc2c(-c3ccc4c(c3)sc(=O)n4C)cncc21
InChIInChI=1S/C21H21N3O2S/c1-4-20(25)23-17-8-12(2)7-14-15(10-22-11-16(14)17)13-5-6-18-19(9-13)27-21(26)24(18)3/h5-7,9-11,17H,4,8H2,1-3H3,(H,23,25)
InChIKeyXUOOSUMKQYVOBL-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.04
Rot. Bonds3

About N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide

N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide (PubChem CID 178053826) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide.

Molecular Properties

Compound NameN-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide
PubChem CID178053826
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)NC1CC(C)=Cc2c(-c3ccc4c(c3)sc(=O)n4C)cncc21
InChIInChI=1S/C21H21N3O2S/c1-4-20(25)23-17-8-12(2)7-14-15(10-22-11-16(14)17)13-5-6-18-19(9-13)27-21(26)24(18)3/h5-7,9-11,17H,4,8H2,1-3H3,(H,23,25)
InChIKeyXUOOSUMKQYVOBL-UHFFFAOYSA-N
XLogP4.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide?
The IUPAC name of N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide (CID 178053826) is N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide.
What is the SMILES notation for N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide?
The canonical SMILES for N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide is CCC(=O)NC1CC(C)=Cc2c(-c3ccc4c(c3)sc(=O)n4C)cncc21.
What is the InChIKey of N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide?
The InChIKey is XUOOSUMKQYVOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-20(25)23-17-8-12(2)7-14-15(10-22-11-16(14)17)13-5-6-18-19(9-13)27-21(26)24(18)3/h5-7,9-11,17H,4,8H2,1-3H3,(H,23,25).
What are the key properties of N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide?
N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide has a molecular weight of 379.49 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-7,8-dihydroisoquinolin-8-yl]propanamide is sourced from PubChem (CID 178053826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).