4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide

C₂₆H₃₃N₅O₃S — CID 135371507

About 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide

4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide (PubChem CID 135371507) has the molecular formula C₂₆H₃₃N₅O₃S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide
• PubChem CID: 135371507
• Molecular Formula: C₂₆H₃₃N₅O₃S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.23
• IUPAC Name: 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCS(=O)(=O)CC3)c3cnccc3n2)cc1
• InChI: InChI=1S/C26H33N5O3S/c1-3-31(4-2)26(32)21-8-6-20(7-9-21)24-18-25(22-19-27-12-10-23(22)29-24)28-11-5-13-30-14-16-35(33,34)17-15-30/h6-10,12,18-19H,3-5,11,13-17H2,1-2H3,(H,28,29)
• InChIKey: DJKXDYWYHLKLIQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide?

The IUPAC name of 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide (CID 135371507) is 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide?

The canonical SMILES for 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCS(=O)(=O)CC3)c3cnccc3n2)cc1.

What is the InChIKey of 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide?

The InChIKey is DJKXDYWYHLKLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-31(4-2)26(32)21-8-6-20(7-9-21)24-18-25(22-19-27-12-10-23(22)29-24)28-11-5-13-30-14-16-35(33,34)17-15-30/h6-10,12,18-19H,3-5,11,13-17H2,1-2H3,(H,28,29).

What are the key properties of 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide?

4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide has a molecular weight of 495.65 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-1,6-naphthyridin-2-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 135371507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135371507 — identifiers, structure, computed properties (public domain)

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