1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H33N5O2S — CID 40898036

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 40898036) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 40898036
• Molecular Formula: C25H33N5O2S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.24
• IUPAC Name: 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c1C
• InChI: InChI=1S/C25H33N5O2S/c1-17-8-5-6-10-22(17)30-24(20-9-7-11-26-15-20)27-28-25(30)33-16-23(31)21-14-18(2)29(19(21)3)12-13-32-4/h7,9,11,14-15,17,22H,5-6,8,10,12-13,16H2,1-4H3/t17-,22+/m0/s1
• InChIKey: LWCJIKDVPUCCDF-HTAPYJJXSA-N
• XLogP: 5.13
• TPSA: 74.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 40898036) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)c1C.

What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is LWCJIKDVPUCCDF-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-17-8-5-6-10-22(17)30-24(20-9-7-11-26-15-20)27-28-25(30)33-16-23(31)21-14-18(2)29(19(21)3)12-13-32-4/h7,9,11,14-15,17,22H,5-6,8,10,12-13,16H2,1-4H3/t17-,22+/m0/s1.

What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 467.64 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40898036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).