1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C16H18BrN3O3S2 — CID 27065329

About 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 27065329) has the molecular formula C16H18BrN3O3S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 27065329
• Molecular Formula: C16H18BrN3O3S2
• Molecular Weight: 444.38 g/mol
• Exact Mass: 443.00
• IUPAC Name: 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)cc1Br
• InChI: InChI=1S/C16H18BrN3O3S2/c1-22-14-5-4-10(7-12(14)17)13(21)9-24-16-20-19-15(25-16)18-8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,19)/t11-/m1/s1
• InChIKey: WRUKTPZDBHEMJC-LLVKDONJSA-N
• XLogP: 3.88
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 27065329) is 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)cc1Br.

What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is WRUKTPZDBHEMJC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18BrN3O3S2/c1-22-14-5-4-10(7-12(14)17)13(21)9-24-16-20-19-15(25-16)18-8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,19)/t11-/m1/s1.

What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 444.38 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 27065329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).