(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H28N4O4S — CID 31455676

About (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 31455676) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 31455676
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C24H28N4O4S/c29-24(25-16-18-6-1-2-7-19(18)17-27-12-14-32-15-13-27)21-9-5-11-28(21)23-20-8-3-4-10-22(20)33(30,31)26-23/h1-4,6-8,10,21H,5,9,11-17H2,(H,25,29)/t21-/m1/s1
• InChIKey: IYHZQAUANISZID-OAQYLSRUSA-N
• XLogP: 1.75
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 31455676) is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IYHZQAUANISZID-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O4S/c29-24(25-16-18-6-1-2-7-19(18)17-27-12-14-32-15-13-27)21-9-5-11-28(21)23-20-8-3-4-10-22(20)33(30,31)26-23/h1-4,6-8,10,21H,5,9,11-17H2,(H,25,29)/t21-/m1/s1.

What are the key properties of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 31455676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).