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

C26H32N4O2S3 — CID 25369910

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

2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (PubChem CID 25369910) has the molecular formula C26H32N4O2S3 and a molecular weight of 528.77 g/mol. Its IUPAC name is 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
• PubChem CID: 25369910
• Molecular Formula: C26H32N4O2S3
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
• SMILES: CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc([C@@H](C)CC)cc3)s2)cc1
• InChI: InChI=1S/C26H32N4O2S3/c1-5-17(3)19-7-11-21(12-8-19)27-23(31)15-33-25-29-30-26(35-25)34-16-24(32)28-22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,31)(H,28,32)/t17-,18+
• InChIKey: MUODMJABZWCBHW-HDICACEKSA-N
• XLogP: 7.03
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (CID 25369910) is 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide is CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc([C@@H](C)CC)cc3)s2)cc1.

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

The InChIKey is MUODMJABZWCBHW-HDICACEKSA-N. The full InChI is InChI=1S/C26H32N4O2S3/c1-5-17(3)19-7-11-21(12-8-19)27-23(31)15-33-25-29-30-26(35-25)34-16-24(32)28-22-13-9-20(10-14-22)18(4)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,31)(H,28,32)/t17-,18+.

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

2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide has a molecular weight of 528.77 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 25369910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).