2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid

C34H32N6O4S2 — CID 46836367

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1
InChIInChI=1S/C34H32N6O4S2/c1-39(2)17-6-9-23-14-15-24(20-35-23)44-19-7-13-29-30(32(42)43)37-34(46-29)40-18-16-22-8-5-10-25(26(22)21-40)31(41)38-33-36-27-11-3-4-12-28(27)45-33/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,42,43)(H,36,38,41)
InChIKeyMGNHEKUNZJDKCZ-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.59
Rot. Bonds10

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46836367) has the molecular formula C34H32N6O4S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID46836367
Molecular FormulaC34H32N6O4S2
Molecular Weight652.80 g/mol
Exact Mass652.19
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1
InChIInChI=1S/C34H32N6O4S2/c1-39(2)17-6-9-23-14-15-24(20-35-23)44-19-7-13-29-30(32(42)43)37-34(46-29)40-18-16-22-8-5-10-25(26(22)21-40)31(41)38-33-36-27-11-3-4-12-28(27)45-33/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,42,43)(H,36,38,41)
InChIKeyMGNHEKUNZJDKCZ-UHFFFAOYSA-N
XLogP5.59
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 46836367) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid is CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MGNHEKUNZJDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O4S2/c1-39(2)17-6-9-23-14-15-24(20-35-23)44-19-7-13-29-30(32(42)43)37-34(46-29)40-18-16-22-8-5-10-25(26(22)21-40)31(41)38-33-36-27-11-3-4-12-28(27)45-33/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,42,43)(H,36,38,41).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 652.80 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).