2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine

C22H28FN3OS — CID 57207443

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
SMILESCOc1cccc2c1CCN(CCCN1CCN(c3ccc(F)cc3)CC1)S2
InChIInChI=1S/C22H28FN3OS/c1-27-21-4-2-5-22-20(21)10-13-26(28-22)12-3-11-24-14-16-25(17-15-24)19-8-6-18(23)7-9-19/h2,4-9H,3,10-17H2,1H3
InChIKeyIIVMMFQJAGOQEB-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine (PubChem CID 57207443) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
PubChem CID57207443
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
SMILESCOc1cccc2c1CCN(CCCN1CCN(c3ccc(F)cc3)CC1)S2
InChIInChI=1S/C22H28FN3OS/c1-27-21-4-2-5-22-20(21)10-13-26(28-22)12-3-11-24-14-16-25(17-15-24)19-8-6-18(23)7-9-19/h2,4-9H,3,10-17H2,1H3
InChIKeyIIVMMFQJAGOQEB-UHFFFAOYSA-N
XLogP3.91
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
CID 57287879
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide
CID 18759871
5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57218486
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
CID 87015722
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 57101666
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 18759878
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine (CID 57207443) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine is COc1cccc2c1CCN(CCCN1CCN(c3ccc(F)cc3)CC1)S2.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine?
The InChIKey is IIVMMFQJAGOQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-27-21-4-2-5-22-20(21)10-13-26(28-22)12-3-11-24-14-16-25(17-15-24)19-8-6-18(23)7-9-19/h2,4-9H,3,10-17H2,1H3.
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine has a molecular weight of 401.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine is sourced from PubChem (CID 57207443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).