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

C18H21ClN4O5S3 — CID 100600185

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

methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100600185) has the molecular formula C18H21ClN4O5S3 and a molecular weight of 505.04 g/mol. Its IUPAC name is methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 100600185
• Molecular Formula: C18H21ClN4O5S3
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.04
• IUPAC Name: methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1
• InChI: InChI=1S/C18H21ClN4O5S3/c1-28-15(24)10-29-18-22-21-17(30-18)20-16(25)13-6-8-23(9-7-13)31(26,27)11-12-2-4-14(19)5-3-12/h2-5,13H,6-11H2,1H3,(H,20,21,25)
• InChIKey: GLBWDJWJBSIUOA-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	2.64
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-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100600185) is methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

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

The canonical SMILES for methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1.

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

The InChIKey is GLBWDJWJBSIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5S3/c1-28-15(24)10-29-18-22-21-17(30-18)20-16(25)13-6-8-23(9-7-13)31(26,27)11-12-2-4-14(19)5-3-12/h2-5,13H,6-11H2,1H3,(H,20,21,25).

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

methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 505.04 g/mol, XLogP of 2.64, 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-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100600185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).