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

C24H29N3O4S — CID 52946186

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C24H29N3O4S/c1-24(2,16-25-23(28)18-12-14-31-15-13-18)17-27(19-8-4-3-5-9-19)22-20-10-6-7-11-21(20)32(29,30)26-22/h3-11,18H,12-17H2,1-2H3,(H,25,28)
InChIKeyTYXDDFADOVBUPF-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.21
Rot. Bonds6

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

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide (PubChem CID 52946186) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
PubChem CID52946186
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C24H29N3O4S/c1-24(2,16-25-23(28)18-12-14-31-15-13-18)17-27(19-8-4-3-5-9-19)22-20-10-6-7-11-21(20)32(29,30)26-22/h3-11,18H,12-17H2,1-2H3,(H,25,28)
InChIKeyTYXDDFADOVBUPF-UHFFFAOYSA-N
XLogP3.21
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.21
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]oxane-4-carboxamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide (CID 52946186) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide is CC(C)(CNC(=O)C1CCOCC1)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]oxane-4-carboxamide?
The InChIKey is TYXDDFADOVBUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,16-25-23(28)18-12-14-31-15-13-18)17-27(19-8-4-3-5-9-19)22-20-10-6-7-11-21(20)32(29,30)26-22/h3-11,18H,12-17H2,1-2H3,(H,25,28).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-4-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.21, 6 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]oxane-4-carboxamide is sourced from PubChem (CID 52946186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).