[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C18H21N3OS — CID 121017119

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CC(N3CCc4ccccc4C3)C2)s1
InChIInChI=1S/C18H21N3OS/c1-12-17(23-13(2)19-12)18(22)21-10-16(11-21)20-8-7-14-5-3-4-6-15(14)9-20/h3-6,16H,7-11H2,1-2H3
InChIKeyVGVFXIJFDUNJCR-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.64
Rot. Bonds2

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 121017119) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID121017119
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CC(N3CCc4ccccc4C3)C2)s1
InChIInChI=1S/C18H21N3OS/c1-12-17(23-13(2)19-12)18(22)21-10-16(11-21)20-8-7-14-5-3-4-6-15(14)9-20/h3-6,16H,7-11H2,1-2H3
InChIKeyVGVFXIJFDUNJCR-UHFFFAOYSA-N
XLogP2.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126891681
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-quinolin-2-ylmethanone
CID 119099914
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110108611
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 121017119) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CC(N3CCc4ccccc4C3)C2)s1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is VGVFXIJFDUNJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-17(23-13(2)19-12)18(22)21-10-16(11-21)20-8-7-14-5-3-4-6-15(14)9-20/h3-6,16H,7-11H2,1-2H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 121017119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).