7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H30N4O2S — CID 95785068

About 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 95785068) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 95785068
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: CCc1cc(=O)n2nc(N[C@@H](CC(C)C)c3ccccc3OCC(C)C)sc2n1
• InChI: InChI=1S/C22H30N4O2S/c1-6-16-12-20(27)26-22(23-16)29-21(25-26)24-18(11-14(2)3)17-9-7-8-10-19(17)28-13-15(4)5/h7-10,12,14-15,18H,6,11,13H2,1-5H3,(H,24,25)/t18-/m0/s1
• InChIKey: XWEZWDVRIFFLGZ-SFHVURJKSA-N
• XLogP: 4.95
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 95785068) is 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N[C@@H](CC(C)C)c3ccccc3OCC(C)C)sc2n1.

What is the InChIKey of 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is XWEZWDVRIFFLGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-6-16-12-20(27)26-22(23-16)29-21(25-26)24-18(11-14(2)3)17-9-7-8-10-19(17)28-13-15(4)5/h7-10,12,14-15,18H,6,11,13H2,1-5H3,(H,24,25)/t18-/m0/s1.

What are the key properties of 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 414.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-2-[[(1S)-3-methyl-1-[2-(2-methylpropoxy)phenyl]butyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 95785068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).