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

C25H24N6O3S2 — CID 138607193

IUPAC4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIInChI=1S/C25H24N6O3S2/c1-34-19-8-10-20(11-9-19)36(32,33)28-14-5-13-26-24-27-15-12-21(29-24)23-22(18-6-3-2-4-7-18)30-25-31(23)16-17-35-25/h2-4,6-12,15-17,28H,5,13-14H2,1H3,(H,26,27,29)
InChIKeyWLSYTEVCAWYYAK-UHFFFAOYSA-N
MW520.64 g/mol
LogP4.31
Rot. Bonds10

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

4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607193) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607193
Molecular FormulaC25H24N6O3S2
Molecular Weight520.64 g/mol
Exact Mass520.14
IUPAC Name4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIInChI=1S/C25H24N6O3S2/c1-34-19-8-10-20(11-9-19)36(32,33)28-14-5-13-26-24-27-15-12-21(29-24)23-22(18-6-3-2-4-7-18)30-25-31(23)16-17-35-25/h2-4,6-12,15-17,28H,5,13-14H2,1H3,(H,26,27,29)
InChIKeyWLSYTEVCAWYYAK-UHFFFAOYSA-N
XLogP4.31
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.31
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-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607193) is 4-methoxy-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-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is WLSYTEVCAWYYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-34-19-8-10-20(11-9-19)36(32,33)28-14-5-13-26-24-27-15-12-21(29-24)23-22(18-6-3-2-4-7-18)30-25-31(23)16-17-35-25/h2-4,6-12,15-17,28H,5,13-14H2,1H3,(H,26,27,29).
What are the key properties of 4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 520.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 138607193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).