2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide

C23H25N5O4S — CID 55461466

IUPAC2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C23H25N5O4S/c1-2-11-24-21(29)16-27-12-14-28(15-13-27)23(30)17-7-9-18(10-8-17)25-22-19-5-3-4-6-20(19)33(31,32)26-22/h2-10H,1,11-16H2,(H,24,29)(H,25,26)
InChIKeySPHCJHSNCLRBPM-UHFFFAOYSA-N
MW467.55 g/mol
LogP1.31
Rot. Bonds6

About 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55461466) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55461466
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1
InChIInChI=1S/C23H25N5O4S/c1-2-11-24-21(29)16-27-12-14-28(15-13-27)23(30)17-7-9-18(10-8-17)25-22-19-5-3-4-6-20(19)33(31,32)26-22/h2-10H,1,11-16H2,(H,24,29)(H,25,26)
InChIKeySPHCJHSNCLRBPM-UHFFFAOYSA-N
XLogP1.31
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55461466) is 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is SPHCJHSNCLRBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-2-11-24-21(29)16-27-12-14-28(15-13-27)23(30)17-7-9-18(10-8-17)25-22-19-5-3-4-6-20(19)33(31,32)26-22/h2-10H,1,11-16H2,(H,24,29)(H,25,26).
What are the key properties of 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 467.55 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55461466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).