N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide

C20H26N4O4S — CID 172933315

About N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide

N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide (PubChem CID 172933315) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide
• PubChem CID: 172933315
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide
• SMILES: CS(=O)(=O)C1=CC=C(c2cc3c(cn2)OC(C2CCN(/C(N)=N/O)CC2)C3)CC1
• InChI: InChI=1S/C20H26N4O4S/c1-29(26,27)16-4-2-13(3-5-16)17-10-15-11-18(28-19(15)12-22-17)14-6-8-24(9-7-14)20(21)23-25/h2,4,10,12,14,18,25H,3,5-9,11H2,1H3,(H2,21,23)
• InChIKey: YLQZDXKZJFUFBE-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 118.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide?

The IUPAC name of N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide (CID 172933315) is N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide.

What is the SMILES notation for N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide?

The canonical SMILES for N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide is CS(=O)(=O)C1=CC=C(c2cc3c(cn2)OC(C2CCN(/C(N)=N/O)CC2)C3)CC1.

What is the InChIKey of N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide?

The InChIKey is YLQZDXKZJFUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-29(26,27)16-4-2-13(3-5-16)17-10-15-11-18(28-19(15)12-22-17)14-6-8-24(9-7-14)20(21)23-25/h2,4,10,12,14,18,25H,3,5-9,11H2,1H3,(H2,21,23).

What are the key properties of N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide?

N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide has a molecular weight of 418.52 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 172933315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).