1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H23N3O2S2 — CID 7863538

About 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7863538) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 7863538
• Molecular Formula: C21H23N3O2S2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.12
• IUPAC Name: 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC[C@@H](C)c1ccc(C(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)cc1
• InChI: InChI=1S/C21H23N3O2S2/c1-4-14(2)15-5-7-16(8-6-15)19(25)13-27-21-24-23-20(28-21)22-17-9-11-18(26-3)12-10-17/h5-12,14H,4,13H2,1-3H3,(H,22,23)/t14-/m1/s1
• InChIKey: QLODBWFNKLSNPJ-CQSZACIVSA-N
• XLogP: 5.78
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7863538) is 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC[C@@H](C)c1ccc(C(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)cc1.

What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is QLODBWFNKLSNPJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-4-14(2)15-5-7-16(8-6-15)19(25)13-27-21-24-23-20(28-21)22-17-9-11-18(26-3)12-10-17/h5-12,14H,4,13H2,1-3H3,(H,22,23)/t14-/m1/s1.

What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 413.57 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7863538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).