(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid

C14H16FN3O2S — CID 170154807

IUPAC(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2nc3cc(F)ccc3s2)C[C@@H](C)N1C(=O)O
InChIInChI=1S/C14H16FN3O2S/c1-8-6-17(7-9(2)18(8)14(19)20)13-16-11-5-10(15)3-4-12(11)21-13/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyIOGFKHMNDWYGCC-RKDXNWHRSA-N
MW309.37 g/mol
LogP3.01
Rot. Bonds1

About (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid

(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 170154807) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID170154807
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2nc3cc(F)ccc3s2)C[C@@H](C)N1C(=O)O
InChIInChI=1S/C14H16FN3O2S/c1-8-6-17(7-9(2)18(8)14(19)20)13-16-11-5-10(15)3-4-12(11)21-13/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1
InChIKeyIOGFKHMNDWYGCC-RKDXNWHRSA-N
XLogP3.01
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid 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 (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid (CID 170154807) is (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(c2nc3cc(F)ccc3s2)C[C@@H](C)N1C(=O)O.
What is the InChIKey of (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is IOGFKHMNDWYGCC-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-8-6-17(7-9(2)18(8)14(19)20)13-16-11-5-10(15)3-4-12(11)21-13/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)/t8-,9-/m1/s1.
What are the key properties of (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid?
(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170154807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).