1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide

C25H27N3O6S2 — CID 16863321

About 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16863321) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide
• PubChem CID: 16863321
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H27N3O6S2/c1-3-10-28-20-14-21-22(34-13-12-33-21)15-23(20)35-25(28)26-24(29)17-5-4-11-27(16-17)36(30,31)19-8-6-18(32-2)7-9-19/h3,6-9,14-15,17H,1,4-5,10-13,16H2,2H3/b26-25-
• InChIKey: QBZGETVUOHUCPB-QPLCGJKRSA-N
• XLogP: 3.20
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide?

The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16863321) is 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide?

The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide is C=CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide?

The InChIKey is QBZGETVUOHUCPB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-3-10-28-20-14-21-22(34-13-12-33-21)15-23(20)35-25(28)26-24(29)17-5-4-11-27(16-17)36(30,31)19-8-6-18(32-2)7-9-19/h3,6-9,14-15,17H,1,4-5,10-13,16H2,2H3/b26-25-.

What are the key properties of 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide?

1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16863321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).