(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H26N2O3S — CID 92597734

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc2c(c1)C[C@@H](C1CCOCC1)N(C(=O)c1sc(C)nc1C)C2
InChIInChI=1S/C21H26N2O3S/c1-13-20(27-14(2)22-13)21(24)23-12-16-4-5-18(25-3)10-17(16)11-19(23)15-6-8-26-9-7-15/h4-5,10,15,19H,6-9,11-12H2,1-3H3/t19-/m0/s1
InChIKeyYQSHMEXQUNTWLV-IBGZPJMESA-N
MW386.52 g/mol
LogP3.76
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 92597734) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID92597734
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc2c(c1)C[C@@H](C1CCOCC1)N(C(=O)c1sc(C)nc1C)C2
InChIInChI=1S/C21H26N2O3S/c1-13-20(27-14(2)22-13)21(24)23-12-16-4-5-18(25-3)10-17(16)11-19(23)15-6-8-26-9-7-15/h4-5,10,15,19H,6-9,11-12H2,1-3H3/t19-/m0/s1
InChIKeyYQSHMEXQUNTWLV-IBGZPJMESA-N
XLogP3.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110224705
[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 92598614
1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
CID 92598605
(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
CID 92596462
1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110224908
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 25178335
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 86918269
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 92597656
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 171143336
(3R)-6-methoxy-3-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 92598631
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55481734
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 92597734) is (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc2c(c1)C[C@@H](C1CCOCC1)N(C(=O)c1sc(C)nc1C)C2.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YQSHMEXQUNTWLV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-13-20(27-14(2)22-13)21(24)23-12-16-4-5-18(25-3)10-17(16)11-19(23)15-6-8-26-9-7-15/h4-5,10,15,19H,6-9,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 386.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 92597734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).