N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C23H21N3O2S3 — CID 27955216

About N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 27955216) has the molecular formula C23H21N3O2S3 and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 27955216
• Molecular Formula: C23H21N3O2S3
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.08
• IUPAC Name: N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1ccc2cc(CN(C)C(=O)CSc3nn(-c4ccccc4)c(=S)s3)ccc2c1
• InChI: InChI=1S/C23H21N3O2S3/c1-25(14-16-8-9-18-13-20(28-2)11-10-17(18)12-16)21(27)15-30-22-24-26(23(29)31-22)19-6-4-3-5-7-19/h3-13H,14-15H2,1-2H3
• InChIKey: LOUDTSFFGBRQNM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 47.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 27955216) is N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1ccc2cc(CN(C)C(=O)CSc3nn(-c4ccccc4)c(=S)s3)ccc2c1.

What is the InChIKey of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is LOUDTSFFGBRQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S3/c1-25(14-16-8-9-18-13-20(28-2)11-10-17(18)12-16)21(27)15-30-22-24-26(23(29)31-22)19-6-4-3-5-7-19/h3-13H,14-15H2,1-2H3.

What are the key properties of N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 467.64 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27955216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).