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

C21H23N3OS2 — CID 7863053

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

1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7863053) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 7863053
• Molecular Formula: C21H23N3OS2
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.13
• IUPAC Name: 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC[C@H](C)c1ccc(C(=O)CSc2nnc(Nc3cccc(C)c3)s2)cc1
• InChI: InChI=1S/C21H23N3OS2/c1-4-15(3)16-8-10-17(11-9-16)19(25)13-26-21-24-23-20(27-21)22-18-7-5-6-14(2)12-18/h5-12,15H,4,13H2,1-3H3,(H,22,23)/t15-/m0/s1
• InChIKey: QYTYYXBVLVPYBB-HNNXBMFYSA-N
• XLogP: 6.08
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7863053) is 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC[C@H](C)c1ccc(C(=O)CSc2nnc(Nc3cccc(C)c3)s2)cc1.

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

The InChIKey is QYTYYXBVLVPYBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-4-15(3)16-8-10-17(11-9-16)19(25)13-26-21-24-23-20(27-21)22-18-7-5-6-14(2)12-18/h5-12,15H,4,13H2,1-3H3,(H,22,23)/t15-/m0/s1.

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

1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 397.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7863053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).