N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide

C22H18N4O5S — CID 46258357

About N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46258357) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46258357
• Molecular Formula: C22H18N4O5S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.10
• IUPAC Name: N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1
• InChI: InChI=1S/C22H18N4O5S/c1-2-19-25-26-20(27)10-15(24-22(26)32-19)11-29-16-5-3-4-14(9-16)23-21(28)13-6-7-17-18(8-13)31-12-30-17/h3-10H,2,11-12H2,1H3,(H,23,28)
• InChIKey: WYABWJOYWBOCCI-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide (CID 46258357) is N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide is CCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1.

What is the InChIKey of N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is WYABWJOYWBOCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-2-19-25-26-20(27)10-15(24-22(26)32-19)11-29-16-5-3-4-14(9-16)23-21(28)13-6-7-17-18(8-13)31-12-30-17/h3-10H,2,11-12H2,1H3,(H,23,28).

What are the key properties of N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46258357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).