2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone

C22H29N3O3S — CID 90617627

About 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 90617627) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 90617627
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone
• SMILES: Cc1cccc(OCC(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)c1
• InChI: InChI=1S/C22H29N3O3S/c1-17-3-2-4-20(15-17)27-16-21(26)25-10-5-18(6-11-25)24-12-7-19(8-13-24)28-22-23-9-14-29-22/h2-4,9,14-15,18-19H,5-8,10-13,16H2,1H3
• InChIKey: HPKXMCZZRMSRSE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone (CID 90617627) is 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)c1.

What is the InChIKey of 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is HPKXMCZZRMSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-17-3-2-4-20(15-17)27-16-21(26)25-10-5-18(6-11-25)24-12-7-19(8-13-24)28-22-23-9-14-29-22/h2-4,9,14-15,18-19H,5-8,10-13,16H2,1H3.

What are the key properties of 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone?

2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 415.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenoxy)-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90617627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).