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

C23H28N4O3S — CID 20874355

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

N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide (PubChem CID 20874355) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide
• PubChem CID: 20874355
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1
• InChI: InChI=1S/C23H28N4O3S/c1-2-3-12-20(28)24-17-10-7-11-19(13-17)30-15-18-14-21(29)27-23(25-18)31-22(26-27)16-8-5-4-6-9-16/h7,10-11,13-14,16H,2-6,8-9,12,15H2,1H3,(H,24,28)
• InChIKey: UIRZVCUSYFDKIX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide (CID 20874355) is N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide.

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

The canonical SMILES for N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide is CCCCC(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)c1.

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

The InChIKey is UIRZVCUSYFDKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-2-3-12-20(28)24-17-10-7-11-19(13-17)30-15-18-14-21(29)27-23(25-18)31-22(26-27)16-8-5-4-6-9-16/h7,10-11,13-14,16H,2-6,8-9,12,15H2,1H3,(H,24,28).

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

N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide has a molecular weight of 440.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide is sourced from PubChem (CID 20874355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).