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

C41H43FN6O4S2 — CID 140966732

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)NC1CCN(CC#Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c(F)c2)CC1
InChIInChI=1S/C41H43FN6O4S2/c1-26(2)43-29-17-20-47(21-18-29)19-6-8-27-14-15-34(32(42)24-27)52-23-7-13-36-37(39(50)51)45-41(54-36)48-22-16-28-9-5-10-30(31(28)25-48)38(49)46-40-44-33-11-3-4-12-35(33)53-40/h3-5,9-12,14-15,24,26,29,43H,7,13,16-23,25H2,1-2H3,(H,50,51)(H,44,46,49)
InChIKeyFAARBFSWJNHKNS-UHFFFAOYSA-N
MW766.97 g/mol
LogP7.23
Rot. Bonds12

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

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 140966732) has the molecular formula C41H43FN6O4S2 and a molecular weight of 766.97 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID140966732
Molecular FormulaC41H43FN6O4S2
Molecular Weight766.97 g/mol
Exact Mass766.28
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)NC1CCN(CC#Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c(F)c2)CC1
InChIInChI=1S/C41H43FN6O4S2/c1-26(2)43-29-17-20-47(21-18-29)19-6-8-27-14-15-34(32(42)24-27)52-23-7-13-36-37(39(50)51)45-41(54-36)48-22-16-28-9-5-10-30(31(28)25-48)38(49)46-40-44-33-11-3-4-12-35(33)53-40/h3-5,9-12,14-15,24,26,29,43H,7,13,16-23,25H2,1-2H3,(H,50,51)(H,44,46,49)
InChIKeyFAARBFSWJNHKNS-UHFFFAOYSA-N
XLogP7.23
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 57.23
H-Bond Donors ≤ 53
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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]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

Related Compounds

CID 59447577
CID 59447577
CID 154571996
CID 154571996
CID 46836168
CID 46836168
CID 46836568
CID 46836568
CID 59447491
CID 59447491
CID 59447501
CID 59447501
CID 59447527
CID 59447527
CID 59447570
CID 59447570
CID 46836110
CID 46836110
CID 46836648
CID 46836648
CID 59447540
CID 59447540
CID 59447641
CID 59447641

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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 140966732) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)NC1CCN(CC#Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FAARBFSWJNHKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN6O4S2/c1-26(2)43-29-17-20-47(21-18-29)19-6-8-27-14-15-34(32(42)24-27)52-23-7-13-36-37(39(50)51)45-41(54-36)48-22-16-28-9-5-10-30(31(28)25-48)38(49)46-40-44-33-11-3-4-12-35(33)53-40/h3-5,9-12,14-15,24,26,29,43H,7,13,16-23,25H2,1-2H3,(H,50,51)(H,44,46,49).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 766.97 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 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-[2-fluoro-4-[3-[4-(propan-2-ylamino)piperidin-1-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 140966732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).