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

C17H18N8O3S2 — CID 16729275

IUPACN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C17H18N8O3S2/c1-10(26)19-16-20-12(8-29-16)7-13-22-23-17(30-9-14(27)21-18)25(13)24-15(28)11-5-3-2-4-6-11/h2-6,8H,7,9,18H2,1H3,(H,21,27)(H,24,28)(H,19,20,26)
InChIKeyJMDKLPDVAQXYMC-UHFFFAOYSA-N
MW446.52 g/mol
LogP0.75
Rot. Bonds8

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

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729275) has the molecular formula C17H18N8O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-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-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide
PubChem CID16729275
Molecular FormulaC17H18N8O3S2
Molecular Weight446.52 g/mol
Exact Mass446.09
IUPAC NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C17H18N8O3S2/c1-10(26)19-16-20-12(8-29-16)7-13-22-23-17(30-9-14(27)21-18)25(13)24-15(28)11-5-3-2-4-6-11/h2-6,8H,7,9,18H2,1H3,(H,21,27)(H,24,28)(H,19,20,26)
InChIKeyJMDKLPDVAQXYMC-UHFFFAOYSA-N
XLogP0.75
TPSA156.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-hydrazinyl-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-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide (CID 16729275) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-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-hydrazinyl-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-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide?
The InChIKey is JMDKLPDVAQXYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O3S2/c1-10(26)19-16-20-12(8-29-16)7-13-22-23-17(30-9-14(27)21-18)25(13)24-15(28)11-5-3-2-4-6-11/h2-6,8H,7,9,18H2,1H3,(H,21,27)(H,24,28)(H,19,20,26).
What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide has a molecular weight of 446.52 g/mol, XLogP of 0.75, 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-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).