2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C30H25N5O3S — CID 3695897

About 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3695897) has the molecular formula C30H25N5O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3695897
• Molecular Formula: C30H25N5O3S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1C(=O)Nc1nnc(CC(=O)NN=Cc2cccc(OCc3cccc4ccccc34)c2)s1
• InChI: InChI=1S/C30H25N5O3S/c1-20-8-2-4-14-25(20)29(37)32-30-35-34-28(39-30)17-27(36)33-31-18-21-9-6-13-24(16-21)38-19-23-12-7-11-22-10-3-5-15-26(22)23/h2-16,18H,17,19H2,1H3,(H,33,36)(H,32,35,37)
• InChIKey: WEQLTQJOCJEISK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3695897) is 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(CC(=O)NN=Cc2cccc(OCc3cccc4ccccc34)c2)s1.

What is the InChIKey of 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is WEQLTQJOCJEISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3S/c1-20-8-2-4-14-25(20)29(37)32-30-35-34-28(39-30)17-27(36)33-31-18-21-9-6-13-24(16-21)38-19-23-12-7-11-22-10-3-5-15-26(22)23/h2-16,18H,17,19H2,1H3,(H,33,36)(H,32,35,37).

What are the key properties of 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 535.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[2-[2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3695897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).