4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide

C36H45ClN2O2S — CID 146438079

About 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide

4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide (PubChem CID 146438079) has the molecular formula C36H45ClN2O2S and a molecular weight of 605.29 g/mol. Its IUPAC name is 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
• PubChem CID: 146438079
• Molecular Formula: C36H45ClN2O2S
• Molecular Weight: 605.29 g/mol
• Exact Mass: 604.29
• IUPAC Name: 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
• SMILES: Cc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCS(=O)CC4)c3C)c2C)c(Cl)cc1CN1CCCCC1
• InChI: InChI=1S/C36H45ClN2O2S/c1-27-23-36(35(37)24-32(27)25-39-17-6-4-7-18-39)41-26-31-13-10-15-34(29(31)3)33-14-9-12-30(28(33)2)11-5-8-16-38-19-21-42(40)22-20-38/h5,9-15,23-24H,4,6-8,16-22,25-26H2,1-3H3/b11-5+
• InChIKey: PCDGGAJOIBBWHU-VZUCSPMQSA-N
• XLogP: 7.96
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.29
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide?

The IUPAC name of 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide (CID 146438079) is 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide.

What is the SMILES notation for 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide?

The canonical SMILES for 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide is Cc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCS(=O)CC4)c3C)c2C)c(Cl)cc1CN1CCCCC1.

What is the InChIKey of 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide?

The InChIKey is PCDGGAJOIBBWHU-VZUCSPMQSA-N. The full InChI is InChI=1S/C36H45ClN2O2S/c1-27-23-36(35(37)24-32(27)25-39-17-6-4-7-18-39)41-26-31-13-10-15-34(29(31)3)33-14-9-12-30(28(33)2)11-5-8-16-38-19-21-42(40)22-20-38/h5,9-15,23-24H,4,6-8,16-22,25-26H2,1-3H3/b11-5+.

What are the key properties of 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide?

4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide has a molecular weight of 605.29 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 146438079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).