3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

C23H27N3O3S — CID 45168668

About 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 45168668) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
• PubChem CID: 45168668
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
• SMILES: Cc1oc(-c2cccc3ccccc23)nc1CN1CCN(C2CCS(=O)(=O)C2)CC1
• InChI: InChI=1S/C23H27N3O3S/c1-17-22(15-25-10-12-26(13-11-25)19-9-14-30(27,28)16-19)24-23(29-17)21-8-4-6-18-5-2-3-7-20(18)21/h2-8,19H,9-16H2,1H3
• InChIKey: GVBNICCBBXSGFH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 66.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?

The IUPAC name of 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 45168668) is 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.

What is the SMILES notation for 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?

The canonical SMILES for 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is Cc1oc(-c2cccc3ccccc23)nc1CN1CCN(C2CCS(=O)(=O)C2)CC1.

What is the InChIKey of 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?

The InChIKey is GVBNICCBBXSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17-22(15-25-10-12-26(13-11-25)19-9-14-30(27,28)16-19)24-23(29-17)21-8-4-6-18-5-2-3-7-20(18)21/h2-8,19H,9-16H2,1H3.

What are the key properties of 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?

3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 425.55 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 45168668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).