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

C20H22F3N5O3S — CID 129307171

IUPAC(1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
SMILESC[C@@H]1CN(C(O)Nc2nc3cc(F)c(F)cc3s2)CCN1c1ncc([C@H](O)CO)cc1F
InChIInChI=1S/C20H22F3N5O3S/c1-10-8-27(2-3-28(10)18-14(23)4-11(7-24-18)16(30)9-29)20(31)26-19-25-15-5-12(21)13(22)6-17(15)32-19/h4-7,10,16,20,29-31H,2-3,8-9H2,1H3,(H,25,26)/t10-,16-,20?/m1/s1
InChIKeyNCQHXADUPXETAW-IRQGHLIDSA-N
MW469.49 g/mol
LogP2.03
Rot. Bonds6

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

(1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol (PubChem CID 129307171) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
PubChem CID129307171
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name(1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
SMILESC[C@@H]1CN(C(O)Nc2nc3cc(F)c(F)cc3s2)CCN1c1ncc([C@H](O)CO)cc1F
InChIInChI=1S/C20H22F3N5O3S/c1-10-8-27(2-3-28(10)18-14(23)4-11(7-24-18)16(30)9-29)20(31)26-19-25-15-5-12(21)13(22)6-17(15)32-19/h4-7,10,16,20,29-31H,2-3,8-9H2,1H3,(H,25,26)/t10-,16-,20?/m1/s1
InChIKeyNCQHXADUPXETAW-IRQGHLIDSA-N
XLogP2.03
TPSA104.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol (CID 129307171) is (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol is C[C@@H]1CN(C(O)Nc2nc3cc(F)c(F)cc3s2)CCN1c1ncc([C@H](O)CO)cc1F.
What is the InChIKey of (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol?
The InChIKey is NCQHXADUPXETAW-IRQGHLIDSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-10-8-27(2-3-28(10)18-14(23)4-11(7-24-18)16(30)9-29)20(31)26-19-25-15-5-12(21)13(22)6-17(15)32-19/h4-7,10,16,20,29-31H,2-3,8-9H2,1H3,(H,25,26)/t10-,16-,20?/m1/s1.
What are the key properties of (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol has a molecular weight of 469.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 129307171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).