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

C25H25N3O5S2 — CID 43979061

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

4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43979061) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)sulfonyl-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-(3-methylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 43979061
• Molecular Formula: C25H25N3O5S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.12
• IUPAC Name: 4-(3-methylpiperidin-1-yl)sulfonyl-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)N3CCCC(C)C3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H25N3O5S2/c1-3-10-28-20-14-21-22(33-13-12-32-21)15-23(20)34-25(28)26-24(29)18-6-8-19(9-7-18)35(30,31)27-11-4-5-17(2)16-27/h1,6-9,14-15,17H,4-5,10-13,16H2,2H3/b26-25-
• InChIKey: VYFLPMCXNWJNJP-QPLCGJKRSA-N
• XLogP: 3.27
• 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	3.27
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-(3-methylpiperidin-1-yl)sulfonyl-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-(3-methylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 43979061) is 4-(3-methylpiperidin-1-yl)sulfonyl-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-(3-methylpiperidin-1-yl)sulfonyl-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-(3-methylpiperidin-1-yl)sulfonyl-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)N3CCCC(C)C3)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is VYFLPMCXNWJNJP-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-3-10-28-20-14-21-22(33-13-12-32-21)15-23(20)34-25(28)26-24(29)18-6-8-19(9-7-18)35(30,31)27-11-4-5-17(2)16-27/h1,6-9,14-15,17H,4-5,10-13,16H2,2H3/b26-25-.

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

4-(3-methylpiperidin-1-yl)sulfonyl-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 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylpiperidin-1-yl)sulfonyl-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 43979061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).