(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate

C25H24N4O5S — CID 51436298

About (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate (PubChem CID 51436298) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate
• PubChem CID: 51436298
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate
• SMILES: CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)[C@@H](C)Oc3ccccc3)nc2s1
• InChI: InChI=1S/C25H24N4O5S/c1-15(2)23-28-29-21(30)13-17(26-25(29)35-23)14-33-24(32)19-11-7-8-12-20(19)27-22(31)16(3)34-18-9-5-4-6-10-18/h4-13,15-16H,14H2,1-3H3,(H,27,31)/t16-/m1/s1
• InChIKey: VLFVRLPPOAOLTJ-MRXNPFEDSA-N
• XLogP: 4.04
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate?

The IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate (CID 51436298) is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate.

What is the SMILES notation for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate?

The canonical SMILES for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate is CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)[C@@H](C)Oc3ccccc3)nc2s1.

What is the InChIKey of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate?

The InChIKey is VLFVRLPPOAOLTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-15(2)23-28-29-21(30)13-17(26-25(29)35-23)14-33-24(32)19-11-7-8-12-20(19)27-22(31)16(3)34-18-9-5-4-6-10-18/h4-13,15-16H,14H2,1-3H3,(H,27,31)/t16-/m1/s1.

What are the key properties of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate?

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate is sourced from PubChem (CID 51436298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).