[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C26H32N4O5S2 — CID 43982050

About [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43982050) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 43982050
• Molecular Formula: C26H32N4O5S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.18
• IUPAC Name: [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: COc1ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCCCC5)cc4)CC3)nc2c1OC
• InChI: InChI=1S/C26H32N4O5S2/c1-34-21-11-12-22-23(24(21)35-2)27-26(36-22)29-17-15-28(16-18-29)25(31)19-7-9-20(10-8-19)37(32,33)30-13-5-3-4-6-14-30/h7-12H,3-6,13-18H2,1-2H3
• InChIKey: USQMQCQFAAUQCK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43982050) is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCCCC5)cc4)CC3)nc2c1OC.

What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is USQMQCQFAAUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-34-21-11-12-22-23(24(21)35-2)27-26(36-22)29-17-15-28(16-18-29)25(31)19-7-9-20(10-8-19)37(32,33)30-13-5-3-4-6-14-30/h7-12H,3-6,13-18H2,1-2H3.

What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 544.70 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43982050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).