(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide

C18H23F3N4O3S — CID 55940983

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCN(CCCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)CC(F)(F)F
InChIInChI=1S/C18H23F3N4O3S/c1-24(12-18(19,20)21)10-5-9-22-17(26)14-7-4-11-25(14)16-13-6-2-3-8-15(13)29(27,28)23-16/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyODRRQUPDDMTKDG-AWEZNQCLSA-N
MW432.47 g/mol
LogP1.60
Rot. Bonds6

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 55940983) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide
PubChem CID55940983
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCN(CCCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)CC(F)(F)F
InChIInChI=1S/C18H23F3N4O3S/c1-24(12-18(19,20)21)10-5-9-22-17(26)14-7-4-11-25(14)16-13-6-2-3-8-15(13)29(27,28)23-16/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyODRRQUPDDMTKDG-AWEZNQCLSA-N
XLogP1.60
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide (CID 55940983) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide is CN(CCCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)CC(F)(F)F.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is ODRRQUPDDMTKDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-24(12-18(19,20)21)10-5-9-22-17(26)14-7-4-11-25(14)16-13-6-2-3-8-15(13)29(27,28)23-16/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55940983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).