(1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol

C20H23F2N5O3S — CID 129307204

About (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol

(1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol (PubChem CID 129307204) has the molecular formula C20H23F2N5O3S and a molecular weight of 451.50 g/mol. Its IUPAC name is (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol
• PubChem CID: 129307204
• Molecular Formula: C20H23F2N5O3S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.15
• IUPAC Name: (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol
• SMILES: C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1
• InChI: InChI=1S/C20H23F2N5O3S/c1-11(28)17(29)12-8-14(22)18(23-10-12)26-4-6-27(7-5-26)20(30)25-19-24-15-3-2-13(21)9-16(15)31-19/h2-3,8-11,17,20,28-30H,4-7H2,1H3,(H,24,25)/t11-,17+,20?/m0/s1
• InChIKey: HFXHKOLYCDCZED-PCQQETHSSA-N
• XLogP: 1.89
• TPSA: 104.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol?

The IUPAC name of (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol (CID 129307204) is (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol.

What is the SMILES notation for (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol?

The canonical SMILES for (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol is C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(O)Nc3nc4ccc(F)cc4s3)CC2)c(F)c1.

What is the InChIKey of (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol?

The InChIKey is HFXHKOLYCDCZED-PCQQETHSSA-N. The full InChI is InChI=1S/C20H23F2N5O3S/c1-11(28)17(29)12-8-14(22)18(23-10-12)26-4-6-27(7-5-26)20(30)25-19-24-15-3-2-13(21)9-16(15)31-19/h2-3,8-11,17,20,28-30H,4-7H2,1H3,(H,24,25)/t11-,17+,20?/m0/s1.

What are the key properties of (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol?

(1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol has a molecular weight of 451.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol is sourced from PubChem (CID 129307204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).