2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide

C23H24N6O3S — CID 123780651

IUPAC2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide
SMILESCC(C)n1ncnc1N1CC2=C(CCOc3ccc(-c4cccn(CC(N)=O)c4=O)cc32)S1
InChIInChI=1S/C23H24N6O3S/c1-14(2)29-23(25-13-26-29)28-11-18-17-10-15(5-6-19(17)32-9-7-20(18)33-28)16-4-3-8-27(22(16)31)12-21(24)30/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H2,24,30)
InChIKeyAJJYBUWFGQWSLI-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide

2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide (PubChem CID 123780651) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide
PubChem CID123780651
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide
SMILESCC(C)n1ncnc1N1CC2=C(CCOc3ccc(-c4cccn(CC(N)=O)c4=O)cc32)S1
InChIInChI=1S/C23H24N6O3S/c1-14(2)29-23(25-13-26-29)28-11-18-17-10-15(5-6-19(17)32-9-7-20(18)33-28)16-4-3-8-27(22(16)31)12-21(24)30/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H2,24,30)
InChIKeyAJJYBUWFGQWSLI-UHFFFAOYSA-N
XLogP2.84
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide?
The IUPAC name of 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide (CID 123780651) is 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide?
The canonical SMILES for 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide is CC(C)n1ncnc1N1CC2=C(CCOc3ccc(-c4cccn(CC(N)=O)c4=O)cc32)S1.
What is the InChIKey of 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide?
The InChIKey is AJJYBUWFGQWSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-14(2)29-23(25-13-26-29)28-11-18-17-10-15(5-6-19(17)32-9-7-20(18)33-28)16-4-3-8-27(22(16)31)12-21(24)30/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H2,24,30).
What are the key properties of 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide?
2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide has a molecular weight of 464.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide is sourced from PubChem (CID 123780651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).