[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C25H30N4O5S2 — CID 43981824

About [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43981824) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 43981824
• Molecular Formula: C25H30N4O5S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.17
• IUPAC Name: [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: COc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CC(C)OC(C)C5)cc4)CC3)nc12
• InChI: InChI=1S/C25H30N4O5S2/c1-17-15-29(16-18(2)34-17)36(31,32)20-9-7-19(8-10-20)24(30)27-11-13-28(14-12-27)25-26-23-21(33-3)5-4-6-22(23)35-25/h4-10,17-18H,11-16H2,1-3H3
• InChIKey: ZGOITNLZUYSCRC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43981824) is [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CC(C)OC(C)C5)cc4)CC3)nc12.

What is the InChIKey of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is ZGOITNLZUYSCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-17-15-29(16-18(2)34-17)36(31,32)20-9-7-19(8-10-20)24(30)27-11-13-28(14-12-27)25-26-23-21(33-3)5-4-6-22(23)35-25/h4-10,17-18H,11-16H2,1-3H3.

What are the key properties of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 530.67 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43981824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).