4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide

C24H23N3O4S — CID 38580200

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide
SMILESCN(CCCOc1ccccc1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O4S/c1-27(16-7-17-31-20-8-3-2-4-9-20)24(28)18-12-14-19(15-13-18)25-23-21-10-5-6-11-22(21)32(29,30)26-23/h2-6,8-15H,7,16-17H2,1H3,(H,25,26)
InChIKeyRMMVEFUJORLAKB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.79
Rot. Bonds7

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide (PubChem CID 38580200) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide
PubChem CID38580200
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide
SMILESCN(CCCOc1ccccc1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O4S/c1-27(16-7-17-31-20-8-3-2-4-9-20)24(28)18-12-14-19(15-13-18)25-23-21-10-5-6-11-22(21)32(29,30)26-23/h2-6,8-15H,7,16-17H2,1H3,(H,25,26)
InChIKeyRMMVEFUJORLAKB-UHFFFAOYSA-N
XLogP3.79
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide (CID 38580200) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide is CN(CCCOc1ccccc1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide?
The InChIKey is RMMVEFUJORLAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-27(16-7-17-31-20-8-3-2-4-9-20)24(28)18-12-14-19(15-13-18)25-23-21-10-5-6-11-22(21)32(29,30)26-23/h2-6,8-15H,7,16-17H2,1H3,(H,25,26).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-(3-phenoxypropyl)benzamide is sourced from PubChem (CID 38580200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).