[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

C26H32N4O3S2 — CID 43981812

About [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 43981812) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

• Compound Name: [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
• PubChem CID: 43981812
• Molecular Formula: C26H32N4O3S2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.19
• IUPAC Name: [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
• SMILES: CCc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCCC5C)cc4)CC3)nc12
• InChI: InChI=1S/C26H32N4O3S2/c1-3-20-8-6-9-23-24(20)27-26(34-23)29-17-15-28(16-18-29)25(31)21-10-12-22(13-11-21)35(32,33)30-14-5-4-7-19(30)2/h6,8-13,19H,3-5,7,14-18H2,1-2H3
• InChIKey: OLKYIRNWMZDMHM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?

The IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 43981812) is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

What is the SMILES notation for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?

The canonical SMILES for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is CCc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCCC5C)cc4)CC3)nc12.

What is the InChIKey of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?

The InChIKey is OLKYIRNWMZDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S2/c1-3-20-8-6-9-23-24(20)27-26(34-23)29-17-15-28(16-18-29)25(31)21-10-12-22(13-11-21)35(32,33)30-14-5-4-7-19(30)2/h6,8-13,19H,3-5,7,14-18H2,1-2H3.

What are the key properties of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 512.70 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 43981812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).