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

C25H23FN6O3S2 — CID 138607152

IUPAC3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIInChI=1S/C25H23FN6O3S2/c1-35-19-7-2-5-17(15-19)22-23(32-13-14-36-25(32)31-22)21-9-12-28-24(30-21)27-10-4-11-29-37(33,34)20-8-3-6-18(26)16-20/h2-3,5-9,12-16,29H,4,10-11H2,1H3,(H,27,28,30)
InChIKeyPXCDKWAUSFFTCC-UHFFFAOYSA-N
MW538.63 g/mol
LogP4.45
Rot. Bonds10

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

3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607152) has the molecular formula C25H23FN6O3S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607152
Molecular FormulaC25H23FN6O3S2
Molecular Weight538.63 g/mol
Exact Mass538.13
IUPAC Name3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIInChI=1S/C25H23FN6O3S2/c1-35-19-7-2-5-17(15-19)22-23(32-13-14-36-25(32)31-22)21-9-12-28-24(30-21)27-10-4-11-29-37(33,34)20-8-3-6-18(26)16-20/h2-3,5-9,12-16,29H,4,10-11H2,1H3,(H,27,28,30)
InChIKeyPXCDKWAUSFFTCC-UHFFFAOYSA-N
XLogP4.45
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 54.45
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 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607152) is 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is PXCDKWAUSFFTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S2/c1-35-19-7-2-5-17(15-19)22-23(32-13-14-36-25(32)31-22)21-9-12-28-24(30-21)27-10-4-11-29-37(33,34)20-8-3-6-18(26)16-20/h2-3,5-9,12-16,29H,4,10-11H2,1H3,(H,27,28,30).
What are the key properties of 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 538.63 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 138607152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).