5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide

C28H31FN8O2S — CID 167244301

IUPAC5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide
SMILESCN(C)S(=O)n1c(Cc2ccccc2)cnc1CCNCCc1nc2c(NCc3ncccc3F)nccc2o1
InChIInChI=1S/C28H31FN8O2S/c1-36(2)40(38)37-21(17-20-7-4-3-5-8-20)18-33-25(37)11-14-30-15-12-26-35-27-24(39-26)10-16-32-28(27)34-19-23-22(29)9-6-13-31-23/h3-10,13,16,18,30H,11-12,14-15,17,19H2,1-2H3,(H,32,34)
InChIKeySEBXPNZJXADUEG-UHFFFAOYSA-N
MW562.68 g/mol
LogP3.52
Rot. Bonds13

About 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide

5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide (PubChem CID 167244301) has the molecular formula C28H31FN8O2S and a molecular weight of 562.68 g/mol. Its IUPAC name is 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide.

Molecular Properties

Compound Name5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide
PubChem CID167244301
Molecular FormulaC28H31FN8O2S
Molecular Weight562.68 g/mol
Exact Mass562.23
IUPAC Name5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide
SMILESCN(C)S(=O)n1c(Cc2ccccc2)cnc1CCNCCc1nc2c(NCc3ncccc3F)nccc2o1
InChIInChI=1S/C28H31FN8O2S/c1-36(2)40(38)37-21(17-20-7-4-3-5-8-20)18-33-25(37)11-14-30-15-12-26-35-27-24(39-26)10-16-32-28(27)34-19-23-22(29)9-6-13-31-23/h3-10,13,16,18,30H,11-12,14-15,17,19H2,1-2H3,(H,32,34)
InChIKeySEBXPNZJXADUEG-UHFFFAOYSA-N
XLogP3.52
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide?
The IUPAC name of 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide (CID 167244301) is 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide.
What is the SMILES notation for 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide?
The canonical SMILES for 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide is CN(C)S(=O)n1c(Cc2ccccc2)cnc1CCNCCc1nc2c(NCc3ncccc3F)nccc2o1.
What is the InChIKey of 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide?
The InChIKey is SEBXPNZJXADUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2S/c1-36(2)40(38)37-21(17-20-7-4-3-5-8-20)18-33-25(37)11-14-30-15-12-26-35-27-24(39-26)10-16-32-28(27)34-19-23-22(29)9-6-13-31-23/h3-10,13,16,18,30H,11-12,14-15,17,19H2,1-2H3,(H,32,34).
What are the key properties of 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide?
5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide has a molecular weight of 562.68 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]oxazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfinamide is sourced from PubChem (CID 167244301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).