2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide

C23H23N5O2S — CID 47013592

About 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide (PubChem CID 47013592) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide
• PubChem CID: 47013592
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide
• SMILES: CCc1nn2c(=O)cc(CNc3ccccc3C(=O)NC(C)c3ccccc3)nc2s1
• InChI: InChI=1S/C23H23N5O2S/c1-3-20-27-28-21(29)13-17(26-23(28)31-20)14-24-19-12-8-7-11-18(19)22(30)25-15(2)16-9-5-4-6-10-16/h4-13,15,24H,3,14H2,1-2H3,(H,25,30)
• InChIKey: VRFBJYFITVODDZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide?

The IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide (CID 47013592) is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide.

What is the SMILES notation for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide?

The canonical SMILES for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide is CCc1nn2c(=O)cc(CNc3ccccc3C(=O)NC(C)c3ccccc3)nc2s1.

What is the InChIKey of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide?

The InChIKey is VRFBJYFITVODDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-3-20-27-28-21(29)13-17(26-23(28)31-20)14-24-19-12-8-7-11-18(19)22(30)25-15(2)16-9-5-4-6-10-16/h4-13,15,24H,3,14H2,1-2H3,(H,25,30).

What are the key properties of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide?

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 433.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 47013592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).