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

C21H24F3N5O3S — CID 129307168

IUPAC(1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)c1cnc(N2CCN(C(O)Nc3nc4cc(F)c(F)cc4s3)C[C@H]2C)c(F)c1
InChIInChI=1S/C21H24F3N5O3S/c1-10-9-28(21(32)27-20-26-16-6-13(22)14(23)7-17(16)33-20)3-4-29(10)19-15(24)5-12(8-25-19)18(31)11(2)30/h5-8,10-11,18,21,30-32H,3-4,9H2,1-2H3,(H,26,27)/t10-,11+,18-,21?/m1/s1
InChIKeyXTFYHFBVFFAVFB-NXXBXLNHSA-N
MW483.52 g/mol
LogP2.42
Rot. Bonds6

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

(1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol (PubChem CID 129307168) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
PubChem CID129307168
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name(1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)c1cnc(N2CCN(C(O)Nc3nc4cc(F)c(F)cc4s3)C[C@H]2C)c(F)c1
InChIInChI=1S/C21H24F3N5O3S/c1-10-9-28(21(32)27-20-26-16-6-13(22)14(23)7-17(16)33-20)3-4-29(10)19-15(24)5-12(8-25-19)18(31)11(2)30/h5-8,10-11,18,21,30-32H,3-4,9H2,1-2H3,(H,26,27)/t10-,11+,18-,21?/m1/s1
InChIKeyXTFYHFBVFFAVFB-NXXBXLNHSA-N
XLogP2.42
TPSA104.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol?
The IUPAC name of (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol (CID 129307168) is (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-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-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol?
The canonical SMILES for (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-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)Nc3nc4cc(F)c(F)cc4s3)C[C@H]2C)c(F)c1.
What is the InChIKey of (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol?
The InChIKey is XTFYHFBVFFAVFB-NXXBXLNHSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-10-9-28(21(32)27-20-26-16-6-13(22)14(23)7-17(16)33-20)3-4-29(10)19-15(24)5-12(8-25-19)18(31)11(2)30/h5-8,10-11,18,21,30-32H,3-4,9H2,1-2H3,(H,26,27)/t10-,11+,18-,21?/m1/s1.
What are the key properties of (1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol?
(1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol has a molecular weight of 483.52 g/mol, XLogP of 2.42, 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-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol is sourced from PubChem (CID 129307168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).