N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide

C23H28N4O4S — CID 52941279

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H28N4O4S/c1-23(2,16-24-22(28)26-12-14-31-15-13-26)17-27(18-8-4-3-5-9-18)21-19-10-6-7-11-20(19)32(29,30)25-21/h3-11H,12-17H2,1-2H3,(H,24,28)
InChIKeyJRFGIAHLEJZROR-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.71
Rot. Bonds5

About N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide (PubChem CID 52941279) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
PubChem CID52941279
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H28N4O4S/c1-23(2,16-24-22(28)26-12-14-31-15-13-26)17-27(18-8-4-3-5-9-18)21-19-10-6-7-11-20(19)32(29,30)25-21/h3-11H,12-17H2,1-2H3,(H,24,28)
InChIKeyJRFGIAHLEJZROR-UHFFFAOYSA-N
XLogP2.71
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide (CID 52941279) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide is CC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
The InChIKey is JRFGIAHLEJZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-23(2,16-24-22(28)26-12-14-31-15-13-26)17-27(18-8-4-3-5-9-18)21-19-10-6-7-11-20(19)32(29,30)25-21/h3-11H,12-17H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide is sourced from PubChem (CID 52941279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).