8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

C15H16ClN3OS — CID 168581328

IUPAC8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NCc2c(NCc3cnc(Cl)s3)cccc21
InChIInChI=1S/C15H16ClN3OS/c1-15(2)11-4-3-5-12(10(11)8-18-13(15)20)17-6-9-7-19-14(16)21-9/h3-5,7,17H,6,8H2,1-2H3,(H,18,20)
InChIKeyFIVNWEOHYAHGFM-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.32
Rot. Bonds3

About 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (PubChem CID 168581328) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
PubChem CID168581328
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NCc2c(NCc3cnc(Cl)s3)cccc21
InChIInChI=1S/C15H16ClN3OS/c1-15(2)11-4-3-5-12(10(11)8-18-13(15)20)17-6-9-7-19-14(16)21-9/h3-5,7,17H,6,8H2,1-2H3,(H,18,20)
InChIKeyFIVNWEOHYAHGFM-UHFFFAOYSA-N
XLogP3.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one with MolForge

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-4-amine
CID 168583874
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one
CID 168581198
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyclopropyl-3H-isoindol-1-one
CID 168582484
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 168583782
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-5-methylimidazolidine-2,4-dione
CID 168583817
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1H-indol-7-amine
CID 168580069
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
6-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168580850
7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-methyl-3,4-dihydroquinazolin-2-one
CID 168582587

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (CID 168581328) is 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is CC1(C)C(=O)NCc2c(NCc3cnc(Cl)s3)cccc21.
What is the InChIKey of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is FIVNWEOHYAHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-15(2)11-4-3-5-12(10(11)8-18-13(15)20)17-6-9-7-19-14(16)21-9/h3-5,7,17H,6,8H2,1-2H3,(H,18,20).
What are the key properties of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 321.83 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 168581328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).