(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide

C23H19FN4O4S — CID 55962027

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)nc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H19FN4O4S/c24-15-7-10-17(11-8-15)32-21-12-9-16(14-25-21)26-23(29)19-5-3-13-28(19)22-18-4-1-2-6-20(18)33(30,31)27-22/h1-2,4,6-12,14,19H,3,5,13H2,(H,26,29)/t19-/m0/s1
InChIKeyGOJUMMVEISGTNL-IBGZPJMESA-N
MW466.49 g/mol
LogP3.57
Rot. Bonds4

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 55962027) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID55962027
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)nc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C23H19FN4O4S/c24-15-7-10-17(11-8-15)32-21-12-9-16(14-25-21)26-23(29)19-5-3-13-28(19)22-18-4-1-2-6-20(18)33(30,31)27-22/h1-2,4,6-12,14,19H,3,5,13H2,(H,26,29)/t19-/m0/s1
InChIKeyGOJUMMVEISGTNL-IBGZPJMESA-N
XLogP3.57
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide (CID 55962027) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is GOJUMMVEISGTNL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19FN4O4S/c24-15-7-10-17(11-8-15)32-21-12-9-16(14-25-21)26-23(29)19-5-3-13-28(19)22-18-4-1-2-6-20(18)33(30,31)27-22/h1-2,4,6-12,14,19H,3,5,13H2,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55962027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).