3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone

C22H17FN2OS — CID 122631381

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
SMILESCc1nc(C#Cc2ccc(F)c(C(=O)N3CCc4ccccc4C3)c2)cs1
InChIInChI=1S/C22H17FN2OS/c1-15-24-19(14-27-15)8-6-16-7-9-21(23)20(12-16)22(26)25-11-10-17-4-2-3-5-18(17)13-25/h2-5,7,9,12,14H,10-11,13H2,1H3
InChIKeyMOGIDNXQKFRXCZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.19
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone (PubChem CID 122631381) has the molecular formula C22H17FN2OS and a molecular weight of 376.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
PubChem CID122631381
Molecular FormulaC22H17FN2OS
Molecular Weight376.46 g/mol
Exact Mass376.10
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
SMILESCc1nc(C#Cc2ccc(F)c(C(=O)N3CCc4ccccc4C3)c2)cs1
InChIInChI=1S/C22H17FN2OS/c1-15-24-19(14-27-15)8-6-16-7-9-21(23)20(12-16)22(26)25-11-10-17-4-2-3-5-18(17)13-25/h2-5,7,9,12,14H,10-11,13H2,1H3
InChIKeyMOGIDNXQKFRXCZ-UHFFFAOYSA-N
XLogP4.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-{2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7287435
2-[2-(4-Methyl-1,3-thiazol-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771956
N-cyclopropyl-3-fluoro-4-methyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]benzamide
CID 44479933
(3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713325
(3-fluorophenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713327
[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 71713465
6-([1,1'-Biphenyl]-2-yl)-1-(3-(2-methylthiazol-4-yl)benzyl)piperidin-2-one
CID 69080987
N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-3,4-dimethylbenzamide
CID 7216627
(4-Tert-butylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 9551185
N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide
CID 24793320
[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 100647128
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]naphthalene-1-carboxamide
CID 7119120

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone (CID 122631381) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone is Cc1nc(C#Cc2ccc(F)c(C(=O)N3CCc4ccccc4C3)c2)cs1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
The InChIKey is MOGIDNXQKFRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2OS/c1-15-24-19(14-27-15)8-6-16-7-9-21(23)20(12-16)22(26)25-11-10-17-4-2-3-5-18(17)13-25/h2-5,7,9,12,14H,10-11,13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone has a molecular weight of 376.46 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone is sourced from PubChem (CID 122631381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).