2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C20H22N4OS2 — CID 97087051

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 97087051) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 97087051
• Molecular Formula: C20H22N4OS2
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.12
• IUPAC Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(Nc2ccccc2)s1
• InChI: InChI=1S/C20H22N4OS2/c1-15(12-13-16-8-4-2-5-9-16)21-18(25)14-26-20-24-23-19(27-20)22-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,25)(H,22,23)/t15-/m0/s1
• InChIKey: MGAFKUCLUZBYHR-HNNXBMFYSA-N
• XLogP: 4.51
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 97087051) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(Nc2ccccc2)s1.

What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The InChIKey is MGAFKUCLUZBYHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-15(12-13-16-8-4-2-5-9-16)21-18(25)14-26-20-24-23-19(27-20)22-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,25)(H,22,23)/t15-/m0/s1.

What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 97087051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).