2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide

C26H21FN6O2S2 — CID 23742521

About 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide

2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 23742521) has the molecular formula C26H21FN6O2S2 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 23742521
• Molecular Formula: C26H21FN6O2S2
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3)s2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1
• InChI: InChI=1S/C26H21FN6O2S2/c27-16-11-9-15(10-12-16)22-18(13-28)24(29)33(19-7-4-8-20(34)23(19)22)25-31-32-26(37-25)36-14-21(35)30-17-5-2-1-3-6-17/h1-3,5-6,9-12,22H,4,7-8,14,29H2,(H,30,35)
• InChIKey: PYPVXULGXVMQDV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 23742521) is 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3)s2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is PYPVXULGXVMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2S2/c27-16-11-9-15(10-12-16)22-18(13-28)24(29)33(19-7-4-8-20(34)23(19)22)25-31-32-26(37-25)36-14-21(35)30-17-5-2-1-3-6-17/h1-3,5-6,9-12,22H,4,7-8,14,29H2,(H,30,35).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 532.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 23742521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).