N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H27N5O3S — CID 50774535

About N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774535) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774535
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: COc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n23)c1
• InChI: InChI=1S/C25H27N5O3S/c1-29-23(32)20-12-11-17(22(31)26-18-8-4-3-5-9-18)14-21(20)30-24(29)27-28-25(30)34-15-16-7-6-10-19(13-16)33-2/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3,(H,26,31)
• InChIKey: NMDLDCFAOWCTIP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774535) is N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is COc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n23)c1.

What is the InChIKey of N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is NMDLDCFAOWCTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-29-23(32)20-12-11-17(22(31)26-18-8-4-3-5-9-18)14-21(20)30-24(29)27-28-25(30)34-15-16-7-6-10-19(13-16)33-2/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3,(H,26,31).

What are the key properties of N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).