N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide

C24H22N8O4S2 — CID 16729283

IUPACN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C24H22N8O4S2/c1-15(33)25-23-26-18(13-37-23)12-19-27-30-24(32(19)31-22(36)17-10-6-3-7-11-17)38-14-20(34)28-29-21(35)16-8-4-2-5-9-16/h2-11,13H,12,14H2,1H3,(H,28,34)(H,29,35)(H,31,36)(H,25,26,33)
InChIKeyLXFHUMQORRAHPG-UHFFFAOYSA-N
MW550.63 g/mol
LogP2.22
Rot. Bonds9

About N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729283) has the molecular formula C24H22N8O4S2 and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
PubChem CID16729283
Molecular FormulaC24H22N8O4S2
Molecular Weight550.63 g/mol
Exact Mass550.12
IUPAC NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C24H22N8O4S2/c1-15(33)25-23-26-18(13-37-23)12-19-27-30-24(32(19)31-22(36)17-10-6-3-7-11-17)38-14-20(34)28-29-21(35)16-8-4-2-5-9-16/h2-11,13H,12,14H2,1H3,(H,28,34)(H,29,35)(H,31,36)(H,25,26,33)
InChIKeyLXFHUMQORRAHPG-UHFFFAOYSA-N
XLogP2.22
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide 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 N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (CID 16729283) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The InChIKey is LXFHUMQORRAHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O4S2/c1-15(33)25-23-26-18(13-37-23)12-19-27-30-24(32(19)31-22(36)17-10-6-3-7-11-17)38-14-20(34)28-29-21(35)16-8-4-2-5-9-16/h2-11,13H,12,14H2,1H3,(H,28,34)(H,29,35)(H,31,36)(H,25,26,33).
What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide has a molecular weight of 550.63 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).