(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone

C26H33FN2O6S — CID 18759943

IUPAC(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
SMILESCOc1cccc2c1C(OC)(OC)CN(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C26H33FN2O6S/c1-33-22-6-4-7-23-24(22)26(34-2,35-3)18-29(36(23,31)32)15-5-14-28-16-12-20(13-17-28)25(30)19-8-10-21(27)11-9-19/h4,6-11,20H,5,12-18H2,1-3H3
InChIKeyRKRPEUYIWKKZSA-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.27
Rot. Bonds9

About (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone (PubChem CID 18759943) has the molecular formula C26H33FN2O6S and a molecular weight of 520.62 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
PubChem CID18759943
Molecular FormulaC26H33FN2O6S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Name(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
SMILESCOc1cccc2c1C(OC)(OC)CN(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C26H33FN2O6S/c1-33-22-6-4-7-23-24(22)26(34-2,35-3)18-29(36(23,31)32)15-5-14-28-16-12-20(13-17-28)25(30)19-8-10-21(27)11-9-19/h4,6-11,20H,5,12-18H2,1-3H3
InChIKeyRKRPEUYIWKKZSA-UHFFFAOYSA-N
XLogP3.27
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone (CID 18759943) is (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone is COc1cccc2c1C(OC)(OC)CN(CCCN1CCC(C(=O)c3ccc(F)cc3)CC1)S2(=O)=O.
What is the InChIKey of (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
The InChIKey is RKRPEUYIWKKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O6S/c1-33-22-6-4-7-23-24(22)26(34-2,35-3)18-29(36(23,31)32)15-5-14-28-16-12-20(13-17-28)25(30)19-8-10-21(27)11-9-19/h4,6-11,20H,5,12-18H2,1-3H3.
What are the key properties of (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone has a molecular weight of 520.62 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone is sourced from PubChem (CID 18759943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).