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

C26H26N4O3S — CID 46258496

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

N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide (PubChem CID 46258496) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide
• PubChem CID: 46258496
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C5CCCCC5)sc4n3)c2)cc1
• InChI: InChI=1S/C26H26N4O3S/c1-17-10-12-18(13-11-17)24(32)27-20-8-5-9-22(14-20)33-16-21-15-23(31)30-26(28-21)34-25(29-30)19-6-3-2-4-7-19/h5,8-15,19H,2-4,6-7,16H2,1H3,(H,27,32)
• InChIKey: IITVTSSBPDHQGT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.34
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]-4-methylbenzamide?

The IUPAC name of N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide (CID 46258496) is N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C5CCCCC5)sc4n3)c2)cc1.

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

The InChIKey is IITVTSSBPDHQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-10-12-18(13-11-17)24(32)27-20-8-5-9-22(14-20)33-16-21-15-23(31)30-26(28-21)34-25(29-30)19-6-3-2-4-7-19/h5,8-15,19H,2-4,6-7,16H2,1H3,(H,27,32).

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

N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide has a molecular weight of 474.59 g/mol, XLogP of 5.34, 6 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]-4-methylbenzamide is sourced from PubChem (CID 46258496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).