N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

C23H24FN5O4S3 — CID 18561234

About N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 18561234) has the molecular formula C23H24FN5O4S3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 18561234
• Molecular Formula: C23H24FN5O4S3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.10
• IUPAC Name: N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)NCc1ccc(F)cc1
• InChI: InChI=1S/C23H24FN5O4S3/c24-18-8-4-16(5-9-18)14-25-20(30)15-34-23-28-27-22(35-23)26-21(31)17-6-10-19(11-7-17)36(32,33)29-12-2-1-3-13-29/h4-11H,1-3,12-15H2,(H,25,30)(H,26,27,31)
• InChIKey: FRGIMHJHFMGWFG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 18561234) is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)NCc1ccc(F)cc1.

What is the InChIKey of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is FRGIMHJHFMGWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4S3/c24-18-8-4-16(5-9-18)14-25-20(30)15-34-23-28-27-22(35-23)26-21(31)17-6-10-19(11-7-17)36(32,33)29-12-2-1-3-13-29/h4-11H,1-3,12-15H2,(H,25,30)(H,26,27,31).

What are the key properties of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 549.68 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 18561234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).