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

C25H22N6O3S — CID 56933616

IUPAC2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3O)n2)c1
InChIInChI=1S/C25H22N6O3S/c1-34-17-6-4-5-16(15-17)21-22(31-13-14-35-25(31)30-21)19-9-10-27-24(29-19)28-12-11-26-23(33)18-7-2-3-8-20(18)32/h2-10,13-15,32H,11-12H2,1H3,(H,26,33)(H,27,28,29)
InChIKeyQLFXCUIWPKPEKU-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.08
Rot. Bonds8

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

2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 56933616) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID56933616
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3O)n2)c1
InChIInChI=1S/C25H22N6O3S/c1-34-17-6-4-5-16(15-17)21-22(31-13-14-35-25(31)30-21)19-9-10-27-24(29-19)28-12-11-26-23(33)18-7-2-3-8-20(18)32/h2-10,13-15,32H,11-12H2,1H3,(H,26,33)(H,27,28,29)
InChIKeyQLFXCUIWPKPEKU-UHFFFAOYSA-N
XLogP4.08
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.08
H-Bond Donors ≤ 53
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 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide (CID 56933616) is 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3ccccc3O)n2)c1.
What is the InChIKey of 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is QLFXCUIWPKPEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-34-17-6-4-5-16(15-17)21-22(31-13-14-35-25(31)30-21)19-9-10-27-24(29-19)28-12-11-26-23(33)18-7-2-3-8-20(18)32/h2-10,13-15,32H,11-12H2,1H3,(H,26,33)(H,27,28,29).
What are the key properties of 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide?
2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 486.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 56933616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).