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

C22H20N8O3S2 — CID 16729276

IUPACN-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESNNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H20N8O3S2/c23-26-18(31)13-35-22-28-27-17(30(22)29-20(33)15-9-5-2-6-10-15)11-16-12-34-21(24-16)25-19(32)14-7-3-1-4-8-14/h1-10,12H,11,13,23H2,(H,26,31)(H,29,33)(H,24,25,32)
InChIKeyVVKDWFZZNZXPQP-UHFFFAOYSA-N
MW508.59 g/mol
LogP2.04
Rot. Bonds9

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

N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16729276) has the molecular formula C22H20N8O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16729276
Molecular FormulaC22H20N8O3S2
Molecular Weight508.59 g/mol
Exact Mass508.11
IUPAC NameN-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESNNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H20N8O3S2/c23-26-18(31)13-35-22-28-27-17(30(22)29-20(33)15-9-5-2-6-10-15)11-16-12-34-21(24-16)25-19(32)14-7-3-1-4-8-14/h1-10,12H,11,13,23H2,(H,26,31)(H,29,33)(H,24,25,32)
InChIKeyVVKDWFZZNZXPQP-UHFFFAOYSA-N
XLogP2.04
TPSA156.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 52.04
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-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (CID 16729276) is N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is VVKDWFZZNZXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3S2/c23-26-18(31)13-35-22-28-27-17(30(22)29-20(33)15-9-5-2-6-10-15)11-16-12-34-21(24-16)25-19(32)14-7-3-1-4-8-14/h1-10,12H,11,13,23H2,(H,26,31)(H,29,33)(H,24,25,32).
What are the key properties of N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 508.59 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16729276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).