(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one

C17H16F2N4O2S — CID 122191644

IUPAC(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C17H16F2N4O2S/c1-9(11-4-16(24)20-5-11)25-15-3-10(2-14-13(15)8-26-22-14)12-6-21-23(7-12)17(18)19/h2-3,6-9,11,17H,4-5H2,1H3,(H,20,24)/t9-,11-/m1/s1
InChIKeyBZKWGWDFLNUVMV-MWLCHTKSSA-N
MW378.40 g/mol
LogP3.46
Rot. Bonds5

About (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 122191644) has the molecular formula C17H16F2N4O2S and a molecular weight of 378.40 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID122191644
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C17H16F2N4O2S/c1-9(11-4-16(24)20-5-11)25-15-3-10(2-14-13(15)8-26-22-14)12-6-21-23(7-12)17(18)19/h2-3,6-9,11,17H,4-5H2,1H3,(H,20,24)/t9-,11-/m1/s1
InChIKeyBZKWGWDFLNUVMV-MWLCHTKSSA-N
XLogP3.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one (CID 122191644) is (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is BZKWGWDFLNUVMV-MWLCHTKSSA-N. The full InChI is InChI=1S/C17H16F2N4O2S/c1-9(11-4-16(24)20-5-11)25-15-3-10(2-14-13(15)8-26-22-14)12-6-21-23(7-12)17(18)19/h2-3,6-9,11,17H,4-5H2,1H3,(H,20,24)/t9-,11-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 378.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 122191644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).