1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one

C17H20N2OS2 — CID 16908975

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
SMILESCc1nc(CSCCC(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C17H20N2OS2/c1-13-18-16(12-22-13)11-21-9-7-17(20)19-8-6-14-4-2-3-5-15(14)10-19/h2-5,12H,6-11H2,1H3
InChIKeyFMBWXLYUPNHJLV-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.66
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one (PubChem CID 16908975) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
PubChem CID16908975
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
SMILESCc1nc(CSCCC(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C17H20N2OS2/c1-13-18-16(12-22-13)11-21-9-7-17(20)19-8-6-14-4-2-3-5-15(14)10-19/h2-5,12H,6-11H2,1H3
InChIKeyFMBWXLYUPNHJLV-UHFFFAOYSA-N
XLogP3.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 62371849
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679202
2-[1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidin-2-yl]acetic acid
CID 61370665
(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 66263006
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
CID 110648365
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110648366
N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147372
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-1,3-thiazole
CID 157011120
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one (CID 16908975) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one is Cc1nc(CSCCC(=O)N2CCc3ccccc3C2)cs1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
The InChIKey is FMBWXLYUPNHJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-13-18-16(12-22-13)11-21-9-7-17(20)19-8-6-14-4-2-3-5-15(14)10-19/h2-5,12H,6-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 16908975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).