2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide

C21H24N4OS2 — CID 7855296

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide (PubChem CID 7855296) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
• PubChem CID: 7855296
• Molecular Formula: C21H24N4OS2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
• SMILES: CC[C@H](C)c1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)cc1
• InChI: InChI=1S/C21H24N4OS2/c1-3-15(2)17-9-11-18(12-10-17)23-19(26)14-27-21-25-24-20(28-21)22-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,24)(H,23,26)/t15-/m0/s1
• InChIKey: UHVNTZNNFHSMKZ-HNNXBMFYSA-N
• XLogP: 5.39
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide (CID 7855296) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)cc1.

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

The InChIKey is UHVNTZNNFHSMKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-3-15(2)17-9-11-18(12-10-17)23-19(26)14-27-21-25-24-20(28-21)22-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,24)(H,23,26)/t15-/m0/s1.

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 7855296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).