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

C25H24N6O3S2 — CID 138607218

IUPACN-[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)c3ccccc3)n2)c1
InChIInChI=1S/C25H24N6O3S2/c1-34-19-8-5-7-18(17-19)22-23(31-15-16-35-25(31)30-22)21-11-14-27-24(29-21)26-12-6-13-28-36(32,33)20-9-3-2-4-10-20/h2-5,7-11,14-17,28H,6,12-13H2,1H3,(H,26,27,29)
InChIKeyJMLAOTXFABEKLN-UHFFFAOYSA-N
MW520.64 g/mol
LogP4.31
Rot. Bonds10

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

N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138607218) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID138607218
Molecular FormulaC25H24N6O3S2
Molecular Weight520.64 g/mol
Exact Mass520.14
IUPAC NameN-[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)c3ccccc3)n2)c1
InChIInChI=1S/C25H24N6O3S2/c1-34-19-8-5-7-18(17-19)22-23(31-15-16-35-25(31)30-22)21-11-14-27-24(29-21)26-12-6-13-28-36(32,33)20-9-3-2-4-10-20/h2-5,7-11,14-17,28H,6,12-13H2,1H3,(H,26,27,29)
InChIKeyJMLAOTXFABEKLN-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 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 N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138607218) is 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 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 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)c3ccccc3)n2)c1.
What is the InChIKey of N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is JMLAOTXFABEKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-34-19-8-5-7-18(17-19)22-23(31-15-16-35-25(31)30-22)21-11-14-27-24(29-21)26-12-6-13-28-36(32,33)20-9-3-2-4-10-20/h2-5,7-11,14-17,28H,6,12-13H2,1H3,(H,26,27,29).
What are the key properties of N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
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 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 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 138607218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).