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

C22H28FN5O3S — CID 129307175

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

(1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol (PubChem CID 129307175) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
• PubChem CID: 129307175
• Molecular Formula: C22H28FN5O3S
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.19
• IUPAC Name: (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
• SMILES: Cc1cc2nc(NC(O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@H]3C)sc2cc1C
• InChI: InChI=1S/C22H28FN5O3S/c1-12-6-17-19(7-13(12)2)32-21(25-17)26-22(31)28-5-4-27(10-14(28)3)20-16(23)8-15(9-24-20)18(30)11-29/h6-9,14,18,22,29-31H,4-5,10-11H2,1-3H3,(H,25,26)/t14-,18-,22?/m1/s1
• InChIKey: PVDHIXSENFQMLQ-ODRGKVEPSA-N
• XLogP: 2.37
• TPSA: 104.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	2.37
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)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol?

The IUPAC name of (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol (CID 129307175) is (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol.

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

The canonical SMILES for (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol is Cc1cc2nc(NC(O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@H]3C)sc2cc1C.

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

The InChIKey is PVDHIXSENFQMLQ-ODRGKVEPSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-12-6-17-19(7-13(12)2)32-21(25-17)26-22(31)28-5-4-27(10-14(28)3)20-16(23)8-15(9-24-20)18(30)11-29/h6-9,14,18,22,29-31H,4-5,10-11H2,1-3H3,(H,25,26)/t14-,18-,22?/m1/s1.

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

(1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol has a molecular weight of 461.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 129307175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).