(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone

C23H26FN3O4S — CID 72503873

IUPAC(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCN2CC(=NO)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C23H26FN3O4S/c24-19-8-6-17(7-9-19)23(28)18-10-14-26(15-11-18)12-3-13-27-16-21(25-29)20-4-1-2-5-22(20)32(27,30)31/h1-2,4-9,18,29H,3,10-16H2
InChIKeyBJFMEKOAQSCZQA-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.99
Rot. Bonds6

About (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone (PubChem CID 72503873) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
PubChem CID72503873
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCN2CC(=NO)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C23H26FN3O4S/c24-19-8-6-17(7-9-19)23(28)18-10-14-26(15-11-18)12-3-13-27-16-21(25-29)20-4-1-2-5-22(20)32(27,30)31/h1-2,4-9,18,29H,3,10-16H2
InChIKeyBJFMEKOAQSCZQA-UHFFFAOYSA-N
XLogP2.99
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone (CID 72503873) is (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1CCN(CCCN2CC(=NO)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
The InChIKey is BJFMEKOAQSCZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-19-8-6-17(7-9-19)23(28)18-10-14-26(15-11-18)12-3-13-27-16-21(25-29)20-4-1-2-5-22(20)32(27,30)31/h1-2,4-9,18,29H,3,10-16H2.
What are the key properties of (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone has a molecular weight of 459.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone is sourced from PubChem (CID 72503873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).