2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide

C21H22FN3O2S — CID 174848521

IUPAC2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=CC=CN1Cc1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C21H22FN3O2S/c22-20-15-19(24-13-10-23-11-14-24)9-8-18(20)16-25-12-4-7-21(28(25,26)27)17-5-2-1-3-6-17/h1-9,12,15,23H,10-11,13-14,16H2
InChIKeyBNTPOOXUUVVJPB-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.94
Rot. Bonds4

About 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide

2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide (PubChem CID 174848521) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide
PubChem CID174848521
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=CC=CN1Cc1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C21H22FN3O2S/c22-20-15-19(24-13-10-23-11-14-24)9-8-18(20)16-25-12-4-7-21(28(25,26)27)17-5-2-1-3-6-17/h1-9,12,15,23H,10-11,13-14,16H2
InChIKeyBNTPOOXUUVVJPB-UHFFFAOYSA-N
XLogP2.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide 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

1-(3,4-difluorophenyl)piperazine
CID 2783122
2-[[4-(4-ethylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-phenyl-3λ6-thia-2-azabicyclo[4.1.1]octane 3,3-dioxide
CID 122684356
1-(4-benzylphenyl)piperazine
CID 4738749
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
1-[(4-fluoro-3-phenylphenyl)methyl]piperazine
CID 117429281
4-(3-fluoro-4-piperazin-1-ylphenyl)-1,4-thiazinane 1-oxide
CID 135346960
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
1-[1-[(2-fluoro-4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967780

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide?
The IUPAC name of 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide (CID 174848521) is 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide.
What is the SMILES notation for 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide?
The canonical SMILES for 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide is O=S1(=O)C(c2ccccc2)=CC=CN1Cc1ccc(N2CCNCC2)cc1F.
What is the InChIKey of 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide?
The InChIKey is BNTPOOXUUVVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-20-15-19(24-13-10-23-11-14-24)9-8-18(20)16-25-12-4-7-21(28(25,26)27)17-5-2-1-3-6-17/h1-9,12,15,23H,10-11,13-14,16H2.
What are the key properties of 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide?
2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide has a molecular weight of 399.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-piperazin-1-ylphenyl)methyl]-6-phenylthiazine 1,1-dioxide is sourced from PubChem (CID 174848521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).