4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C24H21FN6O2S2 — CID 138607217

IUPAC4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O2S2/c25-18-7-9-19(10-8-18)35(32,33)28-13-4-12-26-23-27-14-11-20(29-23)22-21(17-5-2-1-3-6-17)30-24-31(22)15-16-34-24/h1-3,5-11,14-16,28H,4,12-13H2,(H,26,27,29)
InChIKeyIEWRKCWOPVDYLH-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.44
Rot. Bonds9

About 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607217) has the molecular formula C24H21FN6O2S2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607217
Molecular FormulaC24H21FN6O2S2
Molecular Weight508.60 g/mol
Exact Mass508.12
IUPAC Name4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O2S2/c25-18-7-9-19(10-8-18)35(32,33)28-13-4-12-26-23-27-14-11-20(29-23)22-21(17-5-2-1-3-6-17)30-24-31(22)15-16-34-24/h1-3,5-11,14-16,28H,4,12-13H2,(H,26,27,29)
InChIKeyIEWRKCWOPVDYLH-UHFFFAOYSA-N
XLogP4.44
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607217) is 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is IEWRKCWOPVDYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S2/c25-18-7-9-19(10-8-18)35(32,33)28-13-4-12-26-23-27-14-11-20(29-23)22-21(17-5-2-1-3-6-17)30-24-31(22)15-16-34-24/h1-3,5-11,14-16,28H,4,12-13H2,(H,26,27,29).
What are the key properties of 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 508.60 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 138607217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).