3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C24H24N4O5S — CID 43943575

About 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43943575) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 43943575
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C24H24N4O5S/c1-2-8-27-19-14-20-21(33-12-11-32-20)15-22(19)34-24(27)25-23(29)16-6-7-17(18(13-16)28(30)31)26-9-4-3-5-10-26/h2,6-7,13-15H,1,3-5,8-12H2/b25-24-
• InChIKey: JHFZFLXAXMAAQO-IZHYLOQSSA-N
• XLogP: 4.30
• TPSA: 99.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 43943575) is 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is JHFZFLXAXMAAQO-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-2-8-27-19-14-20-21(33-12-11-32-20)15-22(19)34-24(27)25-23(29)16-6-7-17(18(13-16)28(30)31)26-9-4-3-5-10-26/h2,6-7,13-15H,1,3-5,8-12H2/b25-24-.

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

3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 480.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43943575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).