N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide

C27H27N3O3S — CID 45102721

IUPACN-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
SMILESCc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-3-9-22(10-4-19)25-17-28-27(34-25)30(15-16-33-24-13-5-20(2)6-14-24)18-21-7-11-23(12-8-21)26(31)29-32/h3-14,17,32H,15-16,18H2,1-2H3,(H,29,31)
InChIKeyZURLFGLAIMUBQN-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.63
Rot. Bonds9

About N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide

N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide (PubChem CID 45102721) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
PubChem CID45102721
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide
SMILESCc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-3-9-22(10-4-19)25-17-28-27(34-25)30(15-16-33-24-13-5-20(2)6-14-24)18-21-7-11-23(12-8-21)26(31)29-32/h3-14,17,32H,15-16,18H2,1-2H3,(H,29,31)
InChIKeyZURLFGLAIMUBQN-UHFFFAOYSA-N
XLogP5.63
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide (CID 45102721) is N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide is Cc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1.
What is the InChIKey of N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?
The InChIKey is ZURLFGLAIMUBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19-3-9-22(10-4-19)25-17-28-27(34-25)30(15-16-33-24-13-5-20(2)6-14-24)18-21-7-11-23(12-8-21)26(31)29-32/h3-14,17,32H,15-16,18H2,1-2H3,(H,29,31).
What are the key properties of N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide?
N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-(4-methylphenoxy)ethyl-[5-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 45102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).