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

C17H23N5O3S — CID 9205791

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide
SMILESCN1CCN(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)/t14-/m0/s1
InChIKeyWPILIEZOUFYZDL-AWEZNQCLSA-N
MW377.47 g/mol
LogP-0.12
Rot. Bonds2

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

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide (PubChem CID 9205791) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide
PubChem CID9205791
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide
SMILESCN1CCN(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)/t14-/m0/s1
InChIKeyWPILIEZOUFYZDL-AWEZNQCLSA-N
XLogP-0.12
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-0.12
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-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide (CID 9205791) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide is CN1CCN(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-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is WPILIEZOUFYZDL-AWEZNQCLSA-N. 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)/t14-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of -0.12, 2 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-(4-methylpiperazin-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 9205791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).