N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide

C18H18N6O4S2 — CID 56698347

About N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide

N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 56698347) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
• PubChem CID: 56698347
• Molecular Formula: C18H18N6O4S2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.08
• IUPAC Name: N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
• SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)o2)n1
• InChI: InChI=1S/C18H18N6O4S2/c1-10-7-11(2)20-17(19-10)29-9-15-22-24-18(28-15)30-8-14(26)21-23-16(27)12-5-3-4-6-13(12)25/h3-7,25H,8-9H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: PCGRMFMOULROHZ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 143.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The IUPAC name of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 56698347) is N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

What is the SMILES notation for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The canonical SMILES for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)o2)n1.

What is the InChIKey of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The InChIKey is PCGRMFMOULROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c1-10-7-11(2)20-17(19-10)29-9-15-22-24-18(28-15)30-8-14(26)21-23-16(27)12-5-3-4-6-13(12)25/h3-7,25H,8-9H2,1-2H3,(H,21,26)(H,23,27).

What are the key properties of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 446.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 56698347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).