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

C25H24N6O4S2 — CID 138607212

IUPAC4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
InChIInChI=1S/C25H24N6O4S2/c1-34-18-6-8-20(9-7-18)37(32,33)28-13-12-27-24-26-11-10-21(29-24)23-22(30-25-31(23)14-15-36-25)17-4-3-5-19(16-17)35-2/h3-11,14-16,28H,12-13H2,1-2H3,(H,26,27,29)
InChIKeyNLVDXVNGRDBBHC-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.93
Rot. Bonds10

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

4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 138607212) has the molecular formula C25H24N6O4S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID138607212
Molecular FormulaC25H24N6O4S2
Molecular Weight536.64 g/mol
Exact Mass536.13
IUPAC Name4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
InChIInChI=1S/C25H24N6O4S2/c1-34-18-6-8-20(9-7-18)37(32,33)28-13-12-27-24-26-11-10-21(29-24)23-22(30-25-31(23)14-15-36-25)17-4-3-5-19(16-17)35-2/h3-11,14-16,28H,12-13H2,1-2H3,(H,26,27,29)
InChIKeyNLVDXVNGRDBBHC-UHFFFAOYSA-N
XLogP3.93
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 138607212) is 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is NLVDXVNGRDBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S2/c1-34-18-6-8-20(9-7-18)37(32,33)28-13-12-27-24-26-11-10-21(29-24)23-22(30-25-31(23)14-15-36-25)17-4-3-5-19(16-17)35-2/h3-11,14-16,28H,12-13H2,1-2H3,(H,26,27,29).
What are the key properties of 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 536.64 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 138607212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).