N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide

C32H23F6N3OS — CID 90167952

IUPACN-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide
SMILESO=C(CC1C=C(C(F)F)C2=C1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
InChIInChI=1S/C32H23F6N3OS/c33-18-6-15(7-19(34)12-18)8-25(30-20(2-1-5-39-30)16-3-4-26-24(10-16)40-14-43-26)41-27(42)11-17-9-22(31(35)36)28-21-13-23(21)32(37,38)29(17)28/h1-7,9-10,12,14,17,21,23,25,31H,8,11,13H2,(H,41,42)/t17?,21?,23?,25-/m0/s1
InChIKeyOYGDUYLFEDDKOQ-GABHFRKSSA-N
MW611.61 g/mol
LogP7.83
Rot. Bonds8

About N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide

N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide (PubChem CID 90167952) has the molecular formula C32H23F6N3OS and a molecular weight of 611.61 g/mol. Its IUPAC name is N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide
PubChem CID90167952
Molecular FormulaC32H23F6N3OS
Molecular Weight611.61 g/mol
Exact Mass611.15
IUPAC NameN-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide
SMILESO=C(CC1C=C(C(F)F)C2=C1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
InChIInChI=1S/C32H23F6N3OS/c33-18-6-15(7-19(34)12-18)8-25(30-20(2-1-5-39-30)16-3-4-26-24(10-16)40-14-43-26)41-27(42)11-17-9-22(31(35)36)28-21-13-23(21)32(37,38)29(17)28/h1-7,9-10,12,14,17,21,23,25,31H,8,11,13H2,(H,41,42)/t17?,21?,23?,25-/m0/s1
InChIKeyOYGDUYLFEDDKOQ-GABHFRKSSA-N
XLogP7.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide 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

2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89962096
2-[5-(6-fluoropyridin-3-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 89962302
US10173991, Example 12
CID 122681651
US10173991, Example 14
CID 122681660
US10173991, Example 13
CID 122681667
US10173991, Example 15
CID 122681675
US10173991, Example 359
CID 122681707
US10173991, Example 438
CID 122681778
US10173991, Example 367
CID 122681942
US10173991, Example 333
CID 122682075
US10173991, Example 17
CID 122682336
US10173991, Example 265
CID 137374922

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide (CID 90167952) is N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide is O=C(CC1C=C(C(F)F)C2=C1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1.
What is the InChIKey of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide?
The InChIKey is OYGDUYLFEDDKOQ-GABHFRKSSA-N. The full InChI is InChI=1S/C32H23F6N3OS/c33-18-6-15(7-19(34)12-18)8-25(30-20(2-1-5-39-30)16-3-4-26-24(10-16)40-14-43-26)41-27(42)11-17-9-22(31(35)36)28-21-13-23(21)32(37,38)29(17)28/h1-7,9-10,12,14,17,21,23,25,31H,8,11,13H2,(H,41,42)/t17?,21?,23?,25-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide?
N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide has a molecular weight of 611.61 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide is sourced from PubChem (CID 90167952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).