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

C23H26FN3O4S — CID 173302393

IUPAC(4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone
SMILESCCCN1C(N2CCC(C(=O)c3ccc(F)cc3)CC2)C(=NO)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H26FN3O4S/c1-2-13-27-23(21(25-29)19-5-3-4-6-20(19)32(27,30)31)26-14-11-17(12-15-26)22(28)16-7-9-18(24)10-8-16/h3-10,17,23,29H,2,11-15H2,1H3
InChIKeyLQNQXKPYVXZPMW-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.34
Rot. Bonds5

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

(4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone (PubChem CID 173302393) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone
PubChem CID173302393
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone
SMILESCCCN1C(N2CCC(C(=O)c3ccc(F)cc3)CC2)C(=NO)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H26FN3O4S/c1-2-13-27-23(21(25-29)19-5-3-4-6-20(19)32(27,30)31)26-14-11-17(12-15-26)22(28)16-7-9-18(24)10-8-16/h3-10,17,23,29H,2,11-15H2,1H3
InChIKeyLQNQXKPYVXZPMW-UHFFFAOYSA-N
XLogP3.34
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.34
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-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone (CID 173302393) is (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone is CCCN1C(N2CCC(C(=O)c3ccc(F)cc3)CC2)C(=NO)c2ccccc2S1(=O)=O.
What is the InChIKey of (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone?
The InChIKey is LQNQXKPYVXZPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-2-13-27-23(21(25-29)19-5-3-4-6-20(19)32(27,30)31)26-14-11-17(12-15-26)22(28)16-7-9-18(24)10-8-16/h3-10,17,23,29H,2,11-15H2,1H3.
What are the key properties of (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone has a molecular weight of 459.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1λ6,2-benzothiazin-3-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 173302393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).