2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

C20H25N3OS3 — CID 4857862

About 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 4857862) has the molecular formula C20H25N3OS3 and a molecular weight of 419.64 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
• PubChem CID: 4857862
• Molecular Formula: C20H25N3OS3
• Molecular Weight: 419.64 g/mol
• Exact Mass: 419.12
• IUPAC Name: 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)CSc2nn(-c3ccccc3)c(=S)s2)C1
• InChI: InChI=1S/C20H25N3OS3/c1-19(2)9-15-10-20(3,12-19)13-22(15)16(24)11-26-17-21-23(18(25)27-17)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
• InChIKey: VQIRLNGTQFYVIN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 38.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 4857862) is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

What is the SMILES notation for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is CC1(C)CC2CC(C)(CN2C(=O)CSc2nn(-c3ccccc3)c(=S)s2)C1.

What is the InChIKey of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

The InChIKey is VQIRLNGTQFYVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS3/c1-19(2)9-15-10-20(3,12-19)13-22(15)16(24)11-26-17-21-23(18(25)27-17)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.

What are the key properties of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 419.64 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 4857862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).