(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone

C23H28FN3O4S — CID 20608622

IUPAC(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone
SMILESCOC1CN(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H28FN3O4S/c1-31-21-17-27(32(29,30)22-6-3-2-5-20(21)22)12-4-11-25-13-15-26(16-14-25)23(28)18-7-9-19(24)10-8-18/h2-3,5-10,21H,4,11-17H2,1H3
InChIKeyLJBBRVHAEDPNET-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.37
Rot. Bonds6

About (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone

(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone (PubChem CID 20608622) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone
PubChem CID20608622
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone
SMILESCOC1CN(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H28FN3O4S/c1-31-21-17-27(32(29,30)22-6-3-2-5-20(21)22)12-4-11-25-13-15-26(16-14-25)23(28)18-7-9-19(24)10-8-18/h2-3,5-10,21H,4,11-17H2,1H3
InChIKeyLJBBRVHAEDPNET-UHFFFAOYSA-N
XLogP2.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone (CID 20608622) is (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone is COC1CN(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone?
The InChIKey is LJBBRVHAEDPNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-31-21-17-27(32(29,30)22-6-3-2-5-20(21)22)12-4-11-25-13-15-26(16-14-25)23(28)18-7-9-19(24)10-8-18/h2-3,5-10,21H,4,11-17H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone has a molecular weight of 461.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 20608622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).