4p7e

C₂₁H₂₅N₅O₃S+2 — CID 117072110

About 4p7e

4p7e (PubChem CID 117072110) has the molecular formula C₂₁H₂₅N₅O₃S+2 and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]phenyl]-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 4p7e
• PubChem CID: 117072110
• Molecular Formula: C₂₁H₂₅N₅O₃S+2
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]phenyl]-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)[n+]2[nH]1)C1CC1
• InChI: InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/p+2
• InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-P
• XLogP: -0.02
• TPSA: 100.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4p7e?

The IUPAC name of 4p7e (CID 117072110) is N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]phenyl]-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for 4p7e?

The canonical SMILES for 4p7e is O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)[n+]2[nH]1)C1CC1.

What is the InChIKey of 4p7e?

The InChIKey is RIJLVEAXPNLDTC-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)/p+2.

What are the key properties of 4p7e?

4p7e has a molecular weight of 427.53 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4p7e is sourced from PubChem (CID 117072110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117072110 — identifiers, structure, computed properties (public domain)

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