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

C28H29N3O3S — CID 45102722

IUPACN-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide
SMILESCc1ccc(-c2cnc(N(CCCCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1
InChIInChI=1S/C28H29N3O3S/c1-21-9-13-23(14-10-21)26-19-29-28(35-26)31(17-5-6-18-34-25-7-3-2-4-8-25)20-22-11-15-24(16-12-22)27(32)30-33/h2-4,7-16,19,33H,5-6,17-18,20H2,1H3,(H,30,32)
InChIKeyIPHDXMRZUMUXSK-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.10
Rot. Bonds11

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

N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide (PubChem CID 45102722) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide
PubChem CID45102722
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide
SMILESCc1ccc(-c2cnc(N(CCCCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1
InChIInChI=1S/C28H29N3O3S/c1-21-9-13-23(14-10-21)26-19-29-28(35-26)31(17-5-6-18-34-25-7-3-2-4-8-25)20-22-11-15-24(16-12-22)27(32)30-33/h2-4,7-16,19,33H,5-6,17-18,20H2,1H3,(H,30,32)
InChIKeyIPHDXMRZUMUXSK-UHFFFAOYSA-N
XLogP6.10
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide (CID 45102722) is N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide is Cc1ccc(-c2cnc(N(CCCCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1.
What is the InChIKey of N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide?
The InChIKey is IPHDXMRZUMUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-21-9-13-23(14-10-21)26-19-29-28(35-26)31(17-5-6-18-34-25-7-3-2-4-8-25)20-22-11-15-24(16-12-22)27(32)30-33/h2-4,7-16,19,33H,5-6,17-18,20H2,1H3,(H,30,32).
What are the key properties of N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide?
N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide has a molecular weight of 487.63 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[[5-(4-methylphenyl)-1,3-thiazol-2-yl]-(4-phenoxybutyl)amino]methyl]benzamide is sourced from PubChem (CID 45102722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).