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

C26H26N6O4S2 — CID 138607176

IUPAC4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
InChIInChI=1S/C26H26N6O4S2/c1-35-19-7-9-21(10-8-19)38(33,34)29-13-4-12-27-25-28-14-11-22(30-25)24-23(31-26-32(24)15-16-37-26)18-5-3-6-20(17-18)36-2/h3,5-11,14-17,29H,4,12-13H2,1-2H3,(H,27,28,30)
InChIKeyOEDDQSURBHYSLH-UHFFFAOYSA-N
MW550.67 g/mol
LogP4.32
Rot. Bonds11

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

4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607176) has the molecular formula C26H26N6O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607176
Molecular FormulaC26H26N6O4S2
Molecular Weight550.67 g/mol
Exact Mass550.15
IUPAC Name4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
InChIInChI=1S/C26H26N6O4S2/c1-35-19-7-9-21(10-8-19)38(33,34)29-13-4-12-27-25-28-14-11-22(30-25)24-23(31-26-32(24)15-16-37-26)18-5-3-6-20(17-18)36-2/h3,5-11,14-17,29H,4,12-13H2,1-2H3,(H,27,28,30)
InChIKeyOEDDQSURBHYSLH-UHFFFAOYSA-N
XLogP4.32
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 54.32
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-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607176) is 4-methoxy-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 4-methoxy-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 4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is OEDDQSURBHYSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S2/c1-35-19-7-9-21(10-8-19)38(33,34)29-13-4-12-27-25-28-14-11-22(30-25)24-23(31-26-32(24)15-16-37-26)18-5-3-6-20(17-18)36-2/h3,5-11,14-17,29H,4,12-13H2,1-2H3,(H,27,28,30).
What are the key properties of 4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-methoxy-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 550.67 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-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 138607176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).