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

C24H31FN8OS2 — CID 154931983

IUPAC4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide
SMILESCCc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)n(S(=O)N(C)C)c1C
InChIInChI=1S/C24H31FN8OS2/c1-5-18-16(2)33(36(34)32(3)4)21(30-18)9-12-26-13-10-22-31-23-20(35-22)8-14-28-24(23)29-15-19-17(25)7-6-11-27-19/h6-8,11,14,26H,5,9-10,12-13,15H2,1-4H3,(H,28,29)
InChIKeyQRXSYDLSPQUYQO-UHFFFAOYSA-N
MW530.70 g/mol
LogP3.27
Rot. Bonds12

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

4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide (PubChem CID 154931983) has the molecular formula C24H31FN8OS2 and a molecular weight of 530.70 g/mol. Its IUPAC name is 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide.

Molecular Properties

Compound Name4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide
PubChem CID154931983
Molecular FormulaC24H31FN8OS2
Molecular Weight530.70 g/mol
Exact Mass530.20
IUPAC Name4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide
SMILESCCc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)n(S(=O)N(C)C)c1C
InChIInChI=1S/C24H31FN8OS2/c1-5-18-16(2)33(36(34)32(3)4)21(30-18)9-12-26-13-10-22-31-23-20(35-22)8-14-28-24(23)29-15-19-17(25)7-6-11-27-19/h6-8,11,14,26H,5,9-10,12-13,15H2,1-4H3,(H,28,29)
InChIKeyQRXSYDLSPQUYQO-UHFFFAOYSA-N
XLogP3.27
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 53.27
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 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide?
The IUPAC name of 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide (CID 154931983) is 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide.
What is the SMILES notation for 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide?
The canonical SMILES for 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide is CCc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)n(S(=O)N(C)C)c1C.
What is the InChIKey of 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide?
The InChIKey is QRXSYDLSPQUYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8OS2/c1-5-18-16(2)33(36(34)32(3)4)21(30-18)9-12-26-13-10-22-31-23-20(35-22)8-14-28-24(23)29-15-19-17(25)7-6-11-27-19/h6-8,11,14,26H,5,9-10,12-13,15H2,1-4H3,(H,28,29).
What are the key properties of 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide?
4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide has a molecular weight of 530.70 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,5-trimethylimidazole-1-sulfinamide is sourced from PubChem (CID 154931983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).