N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide

C22H24FN3OS — CID 168966982

IUPACN-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cccc2c(N3CCc4cc(F)ccc4C3)nsc12
InChIInChI=1S/C22H24FN3OS/c1-22(2,3)12-19(27)24-18-6-4-5-17-20(18)28-25-21(17)26-10-9-14-11-16(23)8-7-15(14)13-26/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,27)
InChIKeyPSSNORHQOFRFFD-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.37
Rot. Bonds3

About N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide

N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide (PubChem CID 168966982) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide
PubChem CID168966982
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC NameN-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cccc2c(N3CCc4cc(F)ccc4C3)nsc12
InChIInChI=1S/C22H24FN3OS/c1-22(2,3)12-19(27)24-18-6-4-5-17-20(18)28-25-21(17)26-10-9-14-11-16(23)8-7-15(14)13-26/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,27)
InChIKeyPSSNORHQOFRFFD-UHFFFAOYSA-N
XLogP5.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide (CID 168966982) is N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cccc2c(N3CCc4cc(F)ccc4C3)nsc12.
What is the InChIKey of N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide?
The InChIKey is PSSNORHQOFRFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-22(2,3)12-19(27)24-18-6-4-5-17-20(18)28-25-21(17)26-10-9-14-11-16(23)8-7-15(14)13-26/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,27).
What are the key properties of N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide?
N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide has a molecular weight of 397.52 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 168966982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).