1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone

C21H30N5OS+ — CID 7451154

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone (PubChem CID 7451154) has the molecular formula C21H30N5OS+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone
• PubChem CID: 7451154
• Molecular Formula: C21H30N5OS+
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.22
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone
• SMILES: CCSc1nnc([C@H]2CCC[NH+](CC(=O)N3CCCc4ccccc43)C2)n1C
• InChI: InChI=1S/C21H29N5OS/c1-3-28-21-23-22-20(24(21)2)17-10-6-12-25(14-17)15-19(27)26-13-7-9-16-8-4-5-11-18(16)26/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3/p+1/t17-/m0/s1
• InChIKey: DVDFZQWVXLVBLA-KRWDZBQOSA-O
• XLogP: 1.67
• TPSA: 55.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone (CID 7451154) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone is CCSc1nnc([C@H]2CCC[NH+](CC(=O)N3CCCc4ccccc43)C2)n1C.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone?

The InChIKey is DVDFZQWVXLVBLA-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H29N5OS/c1-3-28-21-23-22-20(24(21)2)17-10-6-12-25(14-17)15-19(27)26-13-7-9-16-8-4-5-11-18(16)26/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3/p+1/t17-/m0/s1.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone?

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone has a molecular weight of 400.57 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3S)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 7451154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).