2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide

C21H21F2N3O2S — CID 78819026

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccccc1OC(F)F)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H21F2N3O2S/c1-13(19(27)24-14-7-2-4-10-17(14)28-21(22)23)26-12-6-9-16(26)20-25-15-8-3-5-11-18(15)29-20/h2-5,7-8,10-11,13,16,21H,6,9,12H2,1H3,(H,24,27)
InChIKeyXLYDRFSPRDOFMH-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.06
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 78819026) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
PubChem CID78819026
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccccc1OC(F)F)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H21F2N3O2S/c1-13(19(27)24-14-7-2-4-10-17(14)28-21(22)23)26-12-6-9-16(26)20-25-15-8-3-5-11-18(15)29-20/h2-5,7-8,10-11,13,16,21H,6,9,12H2,1H3,(H,24,27)
InChIKeyXLYDRFSPRDOFMH-UHFFFAOYSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 78819021
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 78835450
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 78787992
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 78819029
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78788021
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
N-[2-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880153
N-[2-(difluoromethoxy)phenyl]-2-(4-hydroxypiperidin-1-yl)propanamide
CID 51243860
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
N-[2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carboxamide
CID 126794828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide (CID 78819026) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide is CC(C(=O)Nc1ccccc1OC(F)F)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The InChIKey is XLYDRFSPRDOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-13(19(27)24-14-7-2-4-10-17(14)28-21(22)23)26-12-6-9-16(26)20-25-15-8-3-5-11-18(15)29-20/h2-5,7-8,10-11,13,16,21H,6,9,12H2,1H3,(H,24,27).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 417.48 g/mol, XLogP of 5.06, 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-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 78819026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).