(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

C19H26N4O4S — CID 55938275

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
SMILESCC(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCOCC1
InChIInChI=1S/C19H26N4O4S/c1-14(22-9-11-27-12-10-22)13-20-19(24)16-6-4-8-23(16)18-15-5-2-3-7-17(15)28(25,26)21-18/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H,20,24)/t14?,16-/m0/s1
InChIKeyRFBUAGOZZICSON-WMCAAGNKSA-N
MW406.51 g/mol
LogP0.44
Rot. Bonds4

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 55938275) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID55938275
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
SMILESCC(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCOCC1
InChIInChI=1S/C19H26N4O4S/c1-14(22-9-11-27-12-10-22)13-20-19(24)16-6-4-8-23(16)18-15-5-2-3-7-17(15)28(25,26)21-18/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H,20,24)/t14?,16-/m0/s1
InChIKeyRFBUAGOZZICSON-WMCAAGNKSA-N
XLogP0.44
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.44
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-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (CID 55938275) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is CC(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCOCC1.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is RFBUAGOZZICSON-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-14(22-9-11-27-12-10-22)13-20-19(24)16-6-4-8-23(16)18-15-5-2-3-7-17(15)28(25,26)21-18/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H,20,24)/t14?,16-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 0.44, 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-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).