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

About 1-(4-methylphenyl)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-methylphenyl)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 16863320) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)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-methylphenyl)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	16863320
Molecular Formula	C25H27N3O5S2
Molecular Weight	513.64 g/mol
Exact Mass	513.14
IUPAC Name	1-(4-methylphenyl)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(C)cc3)C2)sc2cc3c(cc21)OCCO3
InChI	InChI=1S/C25H27N3O5S2/c1-3-10-28-20-14-21-22(33-13-12-32-21)15-23(20)34-25(28)26-24(29)18-5-4-11-27(16-18)35(30,31)19-8-6-17(2)7-9-19/h3,6-9,14-15,18H,1,4-5,10-13,16H2,2H3/b26-25-
InChIKey	ALAHSWVGTHHLLU-QPLCGJKRSA-N
XLogP	3.50
TPSA	90.20 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)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-methylphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16863320) is 1-(4-methylphenyl)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-methylphenyl)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-methylphenyl)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(C)cc3)C2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 1-(4-methylphenyl)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 ALAHSWVGTHHLLU-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-3-10-28-20-14-21-22(33-13-12-32-21)15-23(20)34-25(28)26-24(29)18-5-4-11-27(16-18)35(30,31)19-8-6-17(2)7-9-19/h3,6-9,14-15,18H,1,4-5,10-13,16H2,2H3/b26-25-.

What are the key properties of 1-(4-methylphenyl)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-methylphenyl)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 513.64 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)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 16863320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).