2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C40H43FN6O4S2 — CID 155630425

About 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155630425) has the molecular formula C40H43FN6O4S2 and a molecular weight of 754.95 g/mol. Its IUPAC name is 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155630425
• Molecular Formula: C40H43FN6O4S2
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.28
• IUPAC Name: 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)N1CCN(CC#Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)NC6Nc7ccccc7S6)c5C4)nc3C(=O)O)c(F)c2)CC1
• InChI: InChI=1S/C40H43FN6O4S2/c1-26(2)46-21-19-45(20-22-46)17-6-8-27-14-15-33(31(41)24-27)51-23-7-13-35-36(38(49)50)43-40(53-35)47-18-16-28-9-5-10-29(30(28)25-47)37(48)44-39-42-32-11-3-4-12-34(32)52-39/h3-5,9-12,14-15,24,26,39,42H,7,13,16-23,25H2,1-2H3,(H,44,48)(H,49,50)
• InChIKey: MDFAUTIXPYGHOC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 155630425) is 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)N1CCN(CC#Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)NC6Nc7ccccc7S6)c5C4)nc3C(=O)O)c(F)c2)CC1.

What is the InChIKey of 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is MDFAUTIXPYGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN6O4S2/c1-26(2)46-21-19-45(20-22-46)17-6-8-27-14-15-33(31(41)24-27)51-23-7-13-35-36(38(49)50)43-40(53-35)47-18-16-28-9-5-10-29(30(28)25-47)37(48)44-39-42-32-11-3-4-12-34(32)52-39/h3-5,9-12,14-15,24,26,39,42H,7,13,16-23,25H2,1-2H3,(H,44,48)(H,49,50).

What are the key properties of 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 754.95 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155630425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).