(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

C20H20N4O3S — CID 2738711

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1sc(-c3cnccn3)nc1C)CC2
InChIInChI=1S/C20H20N4O3S/c1-12-18(28-19(23-12)15-10-21-5-6-22-15)20(25)24-7-4-13-8-16(26-2)17(27-3)9-14(13)11-24/h5-6,8-10H,4,7,11H2,1-3H3
InChIKeyYBHUABUQDDSJBK-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.12
Rot. Bonds4

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 2738711) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID2738711
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1sc(-c3cnccn3)nc1C)CC2
InChIInChI=1S/C20H20N4O3S/c1-12-18(28-19(23-12)15-10-21-5-6-22-15)20(25)24-7-4-13-8-16(26-2)17(27-3)9-14(13)11-24/h5-6,8-10H,4,7,11H2,1-3H3
InChIKeyYBHUABUQDDSJBK-UHFFFAOYSA-N
XLogP3.12
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone (CID 2738711) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3cnccn3)nc1C)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is YBHUABUQDDSJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-18(28-19(23-12)15-10-21-5-6-22-15)20(25)24-7-4-13-8-16(26-2)17(27-3)9-14(13)11-24/h5-6,8-10H,4,7,11H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 396.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 2738711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).