N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

C23H17F2N5O2S2 — CID 50784950

About N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (PubChem CID 50784950) has the molecular formula C23H17F2N5O2S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
• PubChem CID: 50784950
• Molecular Formula: C23H17F2N5O2S2
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.08
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3sccc3n12)NCc1ccc(F)cc1
• InChI: InChI=1S/C23H17F2N5O2S2/c24-16-5-1-14(2-6-16)11-26-19(31)13-34-23-28-27-22-29(12-15-3-7-17(25)8-4-15)21(32)20-18(30(22)23)9-10-33-20/h1-10H,11-13H2,(H,26,31)
• InChIKey: GNSXVFNVHKNGOM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (CID 50784950) is N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is O=C(CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3sccc3n12)NCc1ccc(F)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

The InChIKey is GNSXVFNVHKNGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2S2/c24-16-5-1-14(2-6-16)11-26-19(31)13-34-23-28-27-22-29(12-15-3-7-17(25)8-4-15)21(32)20-18(30(22)23)9-10-33-20/h1-10H,11-13H2,(H,26,31).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide has a molecular weight of 497.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is sourced from PubChem (CID 50784950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).