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

C21H26FN5O3S — CID 129307183

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

(1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol (PubChem CID 129307183) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
• PubChem CID: 129307183
• Molecular Formula: C21H26FN5O3S
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.17
• IUPAC Name: (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
• SMILES: C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(O)Nc3nc4ccccc4s3)C[C@H]2C)c(F)c1
• InChI: InChI=1S/C21H26FN5O3S/c1-12-11-26(21(30)25-20-24-16-5-3-4-6-17(16)31-20)7-8-27(12)19-15(22)9-14(10-23-19)18(29)13(2)28/h3-6,9-10,12-13,18,21,28-30H,7-8,11H2,1-2H3,(H,24,25)/t12-,13+,18-,21?/m1/s1
• InChIKey: CAWXXUQCFNGLNB-DTCHWJQFSA-N
• XLogP: 2.14
• 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	447.54
LogP ≤ 5	2.14
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-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol?

The IUPAC name of (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol (CID 129307183) is (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol.

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

The canonical SMILES for (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol is C[C@H](O)[C@@H](O)c1cnc(N2CCN(C(O)Nc3nc4ccccc4s3)C[C@H]2C)c(F)c1.

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

The InChIKey is CAWXXUQCFNGLNB-DTCHWJQFSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-12-11-26(21(30)25-20-24-16-5-3-4-6-17(16)31-20)7-8-27(12)19-15(22)9-14(10-23-19)18(29)13(2)28/h3-6,9-10,12-13,18,21,28-30H,7-8,11H2,1-2H3,(H,24,25)/t12-,13+,18-,21?/m1/s1.

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

(1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol has a molecular weight of 447.54 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol is sourced from PubChem (CID 129307183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).