[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone

C28H33ClN4O2S — CID 45226739

About [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone

[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 45226739) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
• PubChem CID: 45226739
• Molecular Formula: C28H33ClN4O2S
• Molecular Weight: 525.12 g/mol
• Exact Mass: 524.20
• IUPAC Name: [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
• SMILES: O=C(c1cncs1)N1CCCCC1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1
• InChI: InChI=1S/C28H33ClN4O2S/c29-23-6-4-8-25(18-23)32-14-12-31(13-15-32)20-22-5-3-9-26(17-22)35-16-10-24-7-1-2-11-33(24)28(34)27-19-30-21-36-27/h3-6,8-9,17-19,21,24H,1-2,7,10-16,20H2
• InChIKey: NVEDLDMKLGJQHL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?

The IUPAC name of [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 45226739) is [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?

The canonical SMILES for [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CCCCC1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1.

What is the InChIKey of [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?

The InChIKey is NVEDLDMKLGJQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c29-23-6-4-8-25(18-23)32-14-12-31(13-15-32)20-22-5-3-9-26(17-22)35-16-10-24-7-1-2-11-33(24)28(34)27-19-30-21-36-27/h3-6,8-9,17-19,21,24H,1-2,7,10-16,20H2.

What are the key properties of [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?

[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 525.12 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 45226739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).