methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H20Cl2N4O5S3 — CID 133178587

About methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133178587) has the molecular formula C18H20Cl2N4O5S3 and a molecular weight of 539.49 g/mol. Its IUPAC name is methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 133178587
• Molecular Formula: C18H20Cl2N4O5S3
• Molecular Weight: 539.49 g/mol
• Exact Mass: 538.00
• IUPAC Name: methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1
• InChI: InChI=1S/C18H20Cl2N4O5S3/c1-29-15(25)9-30-18-23-22-17(31-18)21-16(26)11-4-3-7-24(8-11)32(27,28)10-12-13(19)5-2-6-14(12)20/h2,5-6,11H,3-4,7-10H2,1H3,(H,21,22,26)
• InChIKey: MRUQIEZQOQAXQW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133178587) is methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1.

What is the InChIKey of methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is MRUQIEZQOQAXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O5S3/c1-29-15(25)9-30-18-23-22-17(31-18)21-16(26)11-4-3-7-24(8-11)32(27,28)10-12-13(19)5-2-6-14(12)20/h2,5-6,11H,3-4,7-10H2,1H3,(H,21,22,26).

What are the key properties of methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 539.49 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133178587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).