4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C25H25N3O5S2 — CID 41006561

About 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 41006561) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 41006561
• Molecular Formula: C25H25N3O5S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H25N3O5S2/c1-2-11-28-20-16-21-22(33-15-14-32-21)17-23(20)34-25(28)26-24(29)18-7-9-19(10-8-18)35(30,31)27-12-5-3-4-6-13-27/h1,7-10,16-17H,3-6,11-15H2/b26-25-
• InChIKey: ZURCYKUQLOFXHV-QPLCGJKRSA-N
• XLogP: 3.41
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 41006561) is 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is ZURCYKUQLOFXHV-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-2-11-28-20-16-21-22(33-15-14-32-21)17-23(20)34-25(28)26-24(29)18-7-9-19(10-8-18)35(30,31)27-12-5-3-4-6-13-27/h1,7-10,16-17H,3-6,11-15H2/b26-25-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 511.63 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41006561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).