methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

C34H34FN5O4S2 — CID 88859537

IUPACmethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(CN(C)C)cc1F
InChIInChI=1S/C34H34FN5O4S2/c1-39(2)19-21-13-14-27(25(35)18-21)44-17-7-12-29-30(32(42)43-3)37-34(46-29)40-16-15-22-8-6-9-23(24(22)20-40)31(41)38-33-36-26-10-4-5-11-28(26)45-33/h4-6,8-11,13-14,18H,7,12,15-17,19-20H2,1-3H3,(H,36,38,41)
InChIKeyRTPMGASETIXFIT-UHFFFAOYSA-N
MW659.81 g/mol
LogP6.57
Rot. Bonds11

About methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 88859537) has the molecular formula C34H34FN5O4S2 and a molecular weight of 659.81 g/mol. Its IUPAC name is methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID88859537
Molecular FormulaC34H34FN5O4S2
Molecular Weight659.81 g/mol
Exact Mass659.20
IUPAC Namemethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(CN(C)C)cc1F
InChIInChI=1S/C34H34FN5O4S2/c1-39(2)19-21-13-14-27(25(35)18-21)44-17-7-12-29-30(32(42)43-3)37-34(46-29)40-16-15-22-8-6-9-23(24(22)20-40)31(41)38-33-36-26-10-4-5-11-28(26)45-33/h4-6,8-11,13-14,18H,7,12,15-17,19-20H2,1-3H3,(H,36,38,41)
InChIKeyRTPMGASETIXFIT-UHFFFAOYSA-N
XLogP6.57
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 88859537) is methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(CN(C)C)cc1F.
What is the InChIKey of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RTPMGASETIXFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4S2/c1-39(2)19-21-13-14-27(25(35)18-21)44-17-7-12-29-30(32(42)43-3)37-34(46-29)40-16-15-22-8-6-9-23(24(22)20-40)31(41)38-33-36-26-10-4-5-11-28(26)45-33/h4-6,8-11,13-14,18H,7,12,15-17,19-20H2,1-3H3,(H,36,38,41).
What are the key properties of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 659.81 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(dimethylamino)methyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 88859537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).