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

C25H24N6O3S2 — CID 138607178

IUPACN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)c1
InChIInChI=1S/C25H24N6O3S2/c1-17-6-8-20(9-7-17)36(32,33)28-13-12-27-24-26-11-10-21(29-24)23-22(30-25-31(23)14-15-35-25)18-4-3-5-19(16-18)34-2/h3-11,14-16,28H,12-13H2,1-2H3,(H,26,27,29)
InChIKeyKNHDWAHCQKUXFX-UHFFFAOYSA-N
MW520.64 g/mol
LogP4.23
Rot. Bonds9

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

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 138607178) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID138607178
Molecular FormulaC25H24N6O3S2
Molecular Weight520.64 g/mol
Exact Mass520.14
IUPAC NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)c1
InChIInChI=1S/C25H24N6O3S2/c1-17-6-8-20(9-7-17)36(32,33)28-13-12-27-24-26-11-10-21(29-24)23-22(30-25-31(23)14-15-35-25)18-4-3-5-19(16-18)34-2/h3-11,14-16,28H,12-13H2,1-2H3,(H,26,27,29)
InChIKeyKNHDWAHCQKUXFX-UHFFFAOYSA-N
XLogP4.23
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.23
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-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 138607178) is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)c1.
What is the InChIKey of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KNHDWAHCQKUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-17-6-8-20(9-7-17)36(32,33)28-13-12-27-24-26-11-10-21(29-24)23-22(30-25-31(23)14-15-35-25)18-4-3-5-19(16-18)34-2/h3-11,14-16,28H,12-13H2,1-2H3,(H,26,27,29).
What are the key properties of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 520.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 138607178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).