4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide

C25H27FN4O4S — CID 52941198

IUPAC4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1(C#N)CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C25H27FN4O4S/c1-24(2,16-28-23(31)25(15-27)10-12-34-13-11-25)17-30(19-6-4-3-5-7-19)22-20-9-8-18(26)14-21(20)35(32,33)29-22/h3-9,14H,10-13,16-17H2,1-2H3,(H,28,31)
InChIKeyDRZGUYAHIWXYDK-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.24
Rot. Bonds6

About 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide

4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide (PubChem CID 52941198) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
PubChem CID52941198
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1(C#N)CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C25H27FN4O4S/c1-24(2,16-28-23(31)25(15-27)10-12-34-13-11-25)17-30(19-6-4-3-5-7-19)22-20-9-8-18(26)14-21(20)35(32,33)29-22/h3-9,14H,10-13,16-17H2,1-2H3,(H,28,31)
InChIKeyDRZGUYAHIWXYDK-UHFFFAOYSA-N
XLogP3.24
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide (CID 52941198) is 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide is CC(C)(CNC(=O)C1(C#N)CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The InChIKey is DRZGUYAHIWXYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-24(2,16-28-23(31)25(15-27)10-12-34-13-11-25)17-30(19-6-4-3-5-7-19)22-20-9-8-18(26)14-21(20)35(32,33)29-22/h3-9,14H,10-13,16-17H2,1-2H3,(H,28,31).
What are the key properties of 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide?
4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide is sourced from PubChem (CID 52941198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).