(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide

C24H30N4O3S2 — CID 55937478

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 55937478) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 55937478
• Molecular Formula: C24H30N4O3S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.18
• IUPAC Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide
• SMILES: CC1CCN(C(CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c2cccs2)CC1
• InChI: InChI=1S/C24H30N4O3S2/c1-17-10-13-27(14-11-17)20(21-8-5-15-32-21)16-25-24(29)19-7-4-12-28(19)23-18-6-2-3-9-22(18)33(30,31)26-23/h2-3,5-6,8-9,15,17,19-20H,4,7,10-14,16H2,1H3,(H,25,29)/t19-,20?/m0/s1
• InChIKey: QONBNLQQJNJJTP-XJDOXCRVSA-N
• XLogP: 3.25
• TPSA: 82.08 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	486.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide (CID 55937478) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide is CC1CCN(C(CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c2cccs2)CC1.

What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide?

The InChIKey is QONBNLQQJNJJTP-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-17-10-13-27(14-11-17)20(21-8-5-15-32-21)16-25-24(29)19-7-4-12-28(19)23-18-6-2-3-9-22(18)33(30,31)26-23/h2-3,5-6,8-9,15,17,19-20H,4,7,10-14,16H2,1H3,(H,25,29)/t19-,20?/m0/s1.

What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide?

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 3.25, 5 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-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55937478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).