[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C21H28N3OS+ — CID 8834227

About [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 8834227) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
• PubChem CID: 8834227
• Molecular Formula: C21H28N3OS+
• Molecular Weight: 370.54 g/mol
• Exact Mass: 370.19
• IUPAC Name: [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
• SMILES: CC[C@@H](C)c1ccc([C@H]([NH2+]Cc2cc(=O)n3ccsc3n2)C(C)C)cc1
• InChI: InChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)22-13-18-12-19(25)24-10-11-26-21(24)23-18/h6-12,14-15,20,22H,5,13H2,1-4H3/p+1/t15-,20-/m1/s1
• InChIKey: HTJRIZJGZZOJJE-FOIQADDNSA-O
• XLogP: 3.73
• TPSA: 50.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?

The IUPAC name of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 8834227) is [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

What is the SMILES notation for [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?

The canonical SMILES for [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC[C@@H](C)c1ccc([C@H]([NH2+]Cc2cc(=O)n3ccsc3n2)C(C)C)cc1.

What is the InChIKey of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?

The InChIKey is HTJRIZJGZZOJJE-FOIQADDNSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-5-15(4)16-6-8-17(9-7-16)20(14(2)3)22-13-18-12-19(25)24-10-11-26-21(24)23-18/h6-12,14-15,20,22H,5,13H2,1-4H3/p+1/t15-,20-/m1/s1.

What are the key properties of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 370.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 8834227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).