(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone

C22H22N2O2S — CID 110307949

IUPAC(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)C(C)N(C(=O)c1sc(-c3ccccc3)nc1C)CC2
InChIInChI=1S/C22H22N2O2S/c1-14-20(27-21(23-14)17-7-5-4-6-8-17)22(25)24-12-11-16-9-10-18(26-3)13-19(16)15(24)2/h4-10,13,15H,11-12H2,1-3H3
InChIKeyYOENAAJEFWRSEN-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.89
Rot. Bonds3

About (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone

(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 110307949) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID110307949
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)C(C)N(C(=O)c1sc(-c3ccccc3)nc1C)CC2
InChIInChI=1S/C22H22N2O2S/c1-14-20(27-21(23-14)17-7-5-4-6-8-17)22(25)24-12-11-16-9-10-18(26-3)13-19(16)15(24)2/h4-10,13,15H,11-12H2,1-3H3
InChIKeyYOENAAJEFWRSEN-UHFFFAOYSA-N
XLogP4.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone (CID 110307949) is (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone is COc1ccc2c(c1)C(C)N(C(=O)c1sc(-c3ccccc3)nc1C)CC2.
What is the InChIKey of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is YOENAAJEFWRSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-14-20(27-21(23-14)17-7-5-4-6-8-17)22(25)24-12-11-16-9-10-18(26-3)13-19(16)15(24)2/h4-10,13,15H,11-12H2,1-3H3.
What are the key properties of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 378.50 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110307949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).