2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide

C20H19F2N3OS2 — CID 55381600

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CN1CCCC1c1nc2ccccc2s1)Nc1ccccc1SC(F)F
InChIInChI=1S/C20H19F2N3OS2/c21-20(22)28-17-10-4-1-6-13(17)23-18(26)12-25-11-5-8-15(25)19-24-14-7-2-3-9-16(14)27-19/h1-4,6-7,9-10,15,20H,5,8,11-12H2,(H,23,26)
InChIKeyGKDFREBREOSZJK-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.39
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 55381600) has the molecular formula C20H19F2N3OS2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID55381600
Molecular FormulaC20H19F2N3OS2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CN1CCCC1c1nc2ccccc2s1)Nc1ccccc1SC(F)F
InChIInChI=1S/C20H19F2N3OS2/c21-20(22)28-17-10-4-1-6-13(17)23-18(26)12-25-11-5-8-15(25)19-24-14-7-2-3-9-16(14)27-19/h1-4,6-7,9-10,15,20H,5,8,11-12H2,(H,23,26)
InChIKeyGKDFREBREOSZJK-UHFFFAOYSA-N
XLogP5.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-benzoylphenyl)acetamide
CID 2537370
2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide
CID 41228935
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135150
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 9135069
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46561434

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide (CID 55381600) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide is O=C(CN1CCCC1c1nc2ccccc2s1)Nc1ccccc1SC(F)F.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is GKDFREBREOSZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS2/c21-20(22)28-17-10-4-1-6-13(17)23-18(26)12-25-11-5-8-15(25)19-24-14-7-2-3-9-16(14)27-19/h1-4,6-7,9-10,15,20H,5,8,11-12H2,(H,23,26).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 55381600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).