3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide

C21H24N4O4S — CID 3141848

IUPAC3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H24N4O4S/c1-3-24(4-2)19(26)14-15-25(22-21(27)16-10-6-5-7-11-16)20-17-12-8-9-13-18(17)30(28,29)23-20/h5-13H,3-4,14-15H2,1-2H3,(H,22,27)
InChIKeyWZFXHAWASBQOFW-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.04
Rot. Bonds6

About 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide

3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide (PubChem CID 3141848) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide
PubChem CID3141848
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H24N4O4S/c1-3-24(4-2)19(26)14-15-25(22-21(27)16-10-6-5-7-11-16)20-17-12-8-9-13-18(17)30(28,29)23-20/h5-13H,3-4,14-15H2,1-2H3,(H,22,27)
InChIKeyWZFXHAWASBQOFW-UHFFFAOYSA-N
XLogP2.04
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide (CID 3141848) is 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide?
The InChIKey is WZFXHAWASBQOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-3-24(4-2)19(26)14-15-25(22-21(27)16-10-6-5-7-11-16)20-17-12-8-9-13-18(17)30(28,29)23-20/h5-13H,3-4,14-15H2,1-2H3,(H,22,27).
What are the key properties of 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide?
3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide has a molecular weight of 428.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzamido-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N,N-diethylpropanamide is sourced from PubChem (CID 3141848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).