N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

C23H22F2N2OS2 — CID 50904394

IUPACN-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H22F2N2OS2/c24-22(25)29-18-9-7-17(8-10-18)27(23-26-19-3-1-2-4-20(19)30-23)21(28)13-16-12-14-5-6-15(16)11-14/h1-4,7-10,14-16,22H,5-6,11-13H2/t14-,15+,16-/m1/s1
InChIKeyLJOFLXROIMSYJZ-OWCLPIDISA-N
MW444.57 g/mol
LogP7.10
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 50904394) has the molecular formula C23H22F2N2OS2 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID50904394
Molecular FormulaC23H22F2N2OS2
Molecular Weight444.57 g/mol
Exact Mass444.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H22F2N2OS2/c24-22(25)29-18-9-7-17(8-10-18)27(23-26-19-3-1-2-4-20(19)30-23)21(28)13-16-12-14-5-6-15(16)11-14/h1-4,7-10,14-16,22H,5-6,11-13H2/t14-,15+,16-/m1/s1
InChIKeyLJOFLXROIMSYJZ-OWCLPIDISA-N
XLogP7.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2417100
N-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2461168
N-(1,3-benzothiazol-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 4815545
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98785876
N-(1,3-benzothiazol-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 47141340
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 36666425
2-[3-(2-bicyclo[2.2.1]heptanyl)-2-bromopropyl]-1,3-benzothiazole
CID 66461046
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)acetamide
CID 2573049
N-(1,3-benzothiazol-2-yl)-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 2354057
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 18089616
N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 50904394) is N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is O=C(C[C@H]1C[C@@H]2CC[C@H]1C2)N(c1ccc(SC(F)F)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is LJOFLXROIMSYJZ-OWCLPIDISA-N. The full InChI is InChI=1S/C23H22F2N2OS2/c24-22(25)29-18-9-7-17(8-10-18)27(23-26-19-3-1-2-4-20(19)30-23)21(28)13-16-12-14-5-6-15(16)11-14/h1-4,7-10,14-16,22H,5-6,11-13H2/t14-,15+,16-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 444.57 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 50904394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).