1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one

C19H25N3OS — CID 71912616

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
SMILESCCc1cnc(CN(C)C(C)C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C19H25N3OS/c1-4-17-11-20-18(24-17)13-21(3)14(2)19(23)22-10-9-15-7-5-6-8-16(15)12-22/h5-8,11,14H,4,9-10,12-13H2,1-3H3
InChIKeyMDGYEVGSPRKIMM-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.11
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one (PubChem CID 71912616) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
PubChem CID71912616
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
SMILESCCc1cnc(CN(C)C(C)C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C19H25N3OS/c1-4-17-11-20-18(24-17)13-21(3)14(2)19(23)22-10-9-15-7-5-6-8-16(15)12-22/h5-8,11,14H,4,9-10,12-13H2,1-3H3
InChIKeyMDGYEVGSPRKIMM-UHFFFAOYSA-N
XLogP3.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one (CID 71912616) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one is CCc1cnc(CN(C)C(C)C(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one?
The InChIKey is MDGYEVGSPRKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-4-17-11-20-18(24-17)13-21(3)14(2)19(23)22-10-9-15-7-5-6-8-16(15)12-22/h5-8,11,14H,4,9-10,12-13H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one has a molecular weight of 343.50 g/mol, XLogP of 3.11, 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)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one is sourced from PubChem (CID 71912616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).