2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide

C20H17N5O3S — CID 57391233

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C20H17N5O3S/c26-17(14-6-2-1-3-7-14)12-24-11-15(22-23-24)10-21-19(27)13-25-20(28)16-8-4-5-9-18(16)29-25/h1-9,11H,10,12-13H2,(H,21,27)
InChIKeyOSZMXJYXLLRXSM-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.85
Rot. Bonds7

About 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide

2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide (PubChem CID 57391233) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide
PubChem CID57391233
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C20H17N5O3S/c26-17(14-6-2-1-3-7-14)12-24-11-15(22-23-24)10-21-19(27)13-25-20(28)16-8-4-5-9-18(16)29-25/h1-9,11H,10,12-13H2,(H,21,27)
InChIKeyOSZMXJYXLLRXSM-UHFFFAOYSA-N
XLogP1.85
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide 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 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide (CID 57391233) is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(CC(=O)c2ccccc2)nn1.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide?
The InChIKey is OSZMXJYXLLRXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-17(14-6-2-1-3-7-14)12-24-11-15(22-23-24)10-21-19(27)13-25-20(28)16-8-4-5-9-18(16)29-25/h1-9,11H,10,12-13H2,(H,21,27).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide?
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide has a molecular weight of 407.46 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide is sourced from PubChem (CID 57391233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).