N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C23H23FN6O2S — CID 136762142

About N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 136762142) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• PubChem CID: 136762142
• Molecular Formula: C23H23FN6O2S
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.16
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• SMILES: CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1F
• InChI: InChI=1S/C23H23FN6O2S/c1-4-30-20(13(2)25-21(31)15-9-5-7-11-17(15)24)28-29-23(30)33-14(3)19-26-18-12-8-6-10-16(18)22(32)27-19/h5-14H,4H2,1-3H3,(H,25,31)(H,26,27,32)/t13-,14-/m1/s1
• InChIKey: UKFPYLQFUJYQDD-ZIAGYGMSSA-N
• XLogP: 4.02
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 136762142) is N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1F.

What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

The InChIKey is UKFPYLQFUJYQDD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-4-30-20(13(2)25-21(31)15-9-5-7-11-17(15)24)28-29-23(30)33-14(3)19-26-18-12-8-6-10-16(18)22(32)27-19/h5-14H,4H2,1-3H3,(H,25,31)(H,26,27,32)/t13-,14-/m1/s1.

What are the key properties of N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?

N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 466.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 136762142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).