3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C18H23N3O3S — CID 74238370

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)CCc1csc(N)n1)CC2
InChIInChI=1S/C18H23N3O3S/c1-11-14-9-16(24-3)15(23-2)8-12(14)6-7-21(11)17(22)5-4-13-10-25-18(19)20-13/h8-11H,4-7H2,1-3H3,(H2,19,20)
InChIKeyKCTHGWURIMYHRR-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.82
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 74238370) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID74238370
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)CCc1csc(N)n1)CC2
InChIInChI=1S/C18H23N3O3S/c1-11-14-9-16(24-3)15(23-2)8-12(14)6-7-21(11)17(22)5-4-13-10-25-18(19)20-13/h8-11H,4-7H2,1-3H3,(H2,19,20)
InChIKeyKCTHGWURIMYHRR-UHFFFAOYSA-N
XLogP2.82
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-amino-1,3-thiazol-4-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 162626101
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189584
3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189582
methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
CID 146099514
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
3-(2-amino-1,3-thiazol-4-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 110330168
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42710944

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 74238370) is 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1cc2c(cc1OC)C(C)N(C(=O)CCc1csc(N)n1)CC2.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is KCTHGWURIMYHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-14-9-16(24-3)15(23-2)8-12(14)6-7-21(11)17(22)5-4-13-10-25-18(19)20-13/h8-11H,4-7H2,1-3H3,(H2,19,20).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 361.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 74238370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).