2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide

C25H29ClN4O2S3 — CID 98405872

About 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide

2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 98405872) has the molecular formula C25H29ClN4O2S3 and a molecular weight of 549.19 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 98405872
• Molecular Formula: C25H29ClN4O2S3
• Molecular Weight: 549.19 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C25H29ClN4O2S3/c1-5-17(3)30(13-22(31)27-21-8-6-7-16(2)18(21)4)23(32)15-34-25-29-28-24(35-25)33-14-19-9-11-20(26)12-10-19/h6-12,17H,5,13-15H2,1-4H3,(H,27,31)/t17-/m1/s1
• InChIKey: WDWCMARBOBIGDX-QGZVFWFLSA-N
• XLogP: 6.46
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.19
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide (CID 98405872) is 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide is CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is WDWCMARBOBIGDX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClN4O2S3/c1-5-17(3)30(13-22(31)27-21-8-6-7-16(2)18(21)4)23(32)15-34-25-29-28-24(35-25)33-14-19-9-11-20(26)12-10-19/h6-12,17H,5,13-15H2,1-4H3,(H,27,31)/t17-/m1/s1.

What are the key properties of 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?

2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 549.19 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-butan-2-yl]-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 98405872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).