2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide

C15H22FN3O2S — CID 53358220

IUPAC2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide
SMILESC[C@@H]1CN(c2cc(N3CCCS3(=O)=O)ccc2F)C[C@H](C)N1
InChIInChI=1S/C15H22FN3O2S/c1-11-9-18(10-12(2)17-11)15-8-13(4-5-14(15)16)19-6-3-7-22(19,20)21/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3/t11-,12+
InChIKeyUYSQLDWBBNUHFY-TXEJJXNPSA-N
MW327.43 g/mol
LogP1.55
Rot. Bonds2

About 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide

2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53358220) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53358220
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Name2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide
SMILESC[C@@H]1CN(c2cc(N3CCCS3(=O)=O)ccc2F)C[C@H](C)N1
InChIInChI=1S/C15H22FN3O2S/c1-11-9-18(10-12(2)17-11)15-8-13(4-5-14(15)16)19-6-3-7-22(19,20)21/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3/t11-,12+
InChIKeyUYSQLDWBBNUHFY-TXEJJXNPSA-N
XLogP1.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide (CID 53358220) is 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide is C[C@@H]1CN(c2cc(N3CCCS3(=O)=O)ccc2F)C[C@H](C)N1.
What is the InChIKey of 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is UYSQLDWBBNUHFY-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-11-9-18(10-12(2)17-11)15-8-13(4-5-14(15)16)19-6-3-7-22(19,20)21/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3/t11-,12+.
What are the key properties of 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide?
2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 327.43 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-fluorophenyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53358220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).