2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide

C23H25FN4OS — CID 16581764

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)Nc1ccc(-c2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C23H25FN4OS/c24-19-10-6-17(7-11-19)15-30-16-22(29)25-20-12-8-18(9-13-20)23-27-26-21-5-3-1-2-4-14-28(21)23/h6-13H,1-5,14-16H2,(H,25,29)
InChIKeyWXNNAUJMCGAWRS-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.07
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide

2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide (PubChem CID 16581764) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide
PubChem CID16581764
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)Nc1ccc(-c2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C23H25FN4OS/c24-19-10-6-17(7-11-19)15-30-16-22(29)25-20-12-8-18(9-13-20)23-27-26-21-5-3-1-2-4-14-28(21)23/h6-13H,1-5,14-16H2,(H,25,29)
InChIKeyWXNNAUJMCGAWRS-UHFFFAOYSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 41041791
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
2-(4-aminophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;hydrochloride
CID 119676576
(2S)-2-(4-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502878
2-[(2R)-pyrrolidin-2-yl]-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 167840711
3,3-dimethyl-5-oxo-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]pentanoic acid
CID 27154022
5-bromo-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]furan-2-carboxamide
CID 24574689
2-(2-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2122222
(2R)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 9468363

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide (CID 16581764) is 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide is O=C(CSCc1ccc(F)cc1)Nc1ccc(-c2nnc3n2CCCCCC3)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide?
The InChIKey is WXNNAUJMCGAWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c24-19-10-6-17(7-11-19)15-30-16-22(29)25-20-12-8-18(9-13-20)23-27-26-21-5-3-1-2-4-14-28(21)23/h6-13H,1-5,14-16H2,(H,25,29).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]acetamide is sourced from PubChem (CID 16581764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).