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

C19H20N8O4S2 — CID 16729279

IUPACN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C19H20N8O4S2/c1-11(28)20-18-21-14(9-32-18)8-15-23-25-19(33-10-16(30)24-22-12(2)29)27(15)26-17(31)13-6-4-3-5-7-13/h3-7,9H,8,10H2,1-2H3,(H,22,29)(H,24,30)(H,26,31)(H,20,21,28)
InChIKeyAXWXMUIURGSJKE-UHFFFAOYSA-N
MW488.56 g/mol
LogP0.93
Rot. Bonds8

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

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729279) has the molecular formula C19H20N8O4S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-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-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
PubChem CID16729279
Molecular FormulaC19H20N8O4S2
Molecular Weight488.56 g/mol
Exact Mass488.10
IUPAC NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C19H20N8O4S2/c1-11(28)20-18-21-14(9-32-18)8-15-23-25-19(33-10-16(30)24-22-12(2)29)27(15)26-17(31)13-6-4-3-5-7-13/h3-7,9H,8,10H2,1-2H3,(H,22,29)(H,24,30)(H,26,31)(H,20,21,28)
InChIKeyAXWXMUIURGSJKE-UHFFFAOYSA-N
XLogP0.93
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-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-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (CID 16729279) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-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-acetylhydrazinyl)-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-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The InChIKey is AXWXMUIURGSJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O4S2/c1-11(28)20-18-21-14(9-32-18)8-15-23-25-19(33-10-16(30)24-22-12(2)29)27(15)26-17(31)13-6-4-3-5-7-13/h3-7,9H,8,10H2,1-2H3,(H,22,29)(H,24,30)(H,26,31)(H,20,21,28).
What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide has a molecular weight of 488.56 g/mol, XLogP of 0.93, 8 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-acetylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).