1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine

C24H32N6O4S — CID 151069269

About 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine

1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 151069269) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
• PubChem CID: 151069269
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
• SMILES: COc1cc(-c2cccc(C(C)C)c2Oc2n[nH]c(S(=O)(=O)N3CCC(N(C)C)CC3)n2)ccn1
• InChI: InChI=1S/C24H32N6O4S/c1-16(2)19-7-6-8-20(17-9-12-25-21(15-17)33-5)22(19)34-23-26-24(28-27-23)35(31,32)30-13-10-18(11-14-30)29(3)4/h6-9,12,15-16,18H,10-11,13-14H2,1-5H3,(H,26,27,28)
• InChIKey: MHUBOVCEPUTFFW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?

The IUPAC name of 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine (CID 151069269) is 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine.

What is the SMILES notation for 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?

The canonical SMILES for 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine is COc1cc(-c2cccc(C(C)C)c2Oc2n[nH]c(S(=O)(=O)N3CCC(N(C)C)CC3)n2)ccn1.

What is the InChIKey of 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?

The InChIKey is MHUBOVCEPUTFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-16(2)19-7-6-8-20(17-9-12-25-21(15-17)33-5)22(19)34-23-26-24(28-27-23)35(31,32)30-13-10-18(11-14-30)29(3)4/h6-9,12,15-16,18H,10-11,13-14H2,1-5H3,(H,26,27,28).

What are the key properties of 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?

1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 500.63 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 151069269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).