(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide

C17H24N5O3S+ — CID 9205790

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide
SMILESC[NH+]1CCN(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H23N5O3S/c1-20-9-11-21(12-10-20)18-17(23)14-6-4-8-22(14)16-13-5-2-3-7-15(13)26(24,25)19-16/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,23)/p+1/t14-/m0/s1
InChIKeyWPILIEZOUFYZDL-AWEZNQCLSA-O
MW378.48 g/mol
LogP-1.54
Rot. Bonds2

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

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide (PubChem CID 9205790) has the molecular formula C17H24N5O3S+ and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide
PubChem CID9205790
Molecular FormulaC17H24N5O3S+
Molecular Weight378.48 g/mol
Exact Mass378.16
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide
SMILESC[NH+]1CCN(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H23N5O3S/c1-20-9-11-21(12-10-20)18-17(23)14-6-4-8-22(14)16-13-5-2-3-7-15(13)26(24,25)19-16/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,23)/p+1/t14-/m0/s1
InChIKeyWPILIEZOUFYZDL-AWEZNQCLSA-O
XLogP-1.54
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide (CID 9205790) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide is C[NH+]1CCN(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is WPILIEZOUFYZDL-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H23N5O3S/c1-20-9-11-21(12-10-20)18-17(23)14-6-4-8-22(14)16-13-5-2-3-7-15(13)26(24,25)19-16/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,18,23)/p+1/t14-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 378.48 g/mol, XLogP of -1.54, 2 rotatable bonds, 2 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-(4-methylpiperazin-4-ium-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 9205790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).