3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide

C29H30N2O3S — CID 175217089

IUPAC3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(C)cc1-n1c(-c2cccc(C(=O)NCCCCc3ccccc3)c2)c(C)sc1=O
InChIInChI=1S/C29H30N2O3S/c1-20-15-16-26(34-3)25(18-20)31-27(21(2)35-29(31)33)23-13-9-14-24(19-23)28(32)30-17-8-7-12-22-10-5-4-6-11-22/h4-6,9-11,13-16,18-19H,7-8,12,17H2,1-3H3,(H,30,32)
InChIKeyYJYQVKFQYWKRNS-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.94
Rot. Bonds9

About 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide

3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 175217089) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide
PubChem CID175217089
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(C)cc1-n1c(-c2cccc(C(=O)NCCCCc3ccccc3)c2)c(C)sc1=O
InChIInChI=1S/C29H30N2O3S/c1-20-15-16-26(34-3)25(18-20)31-27(21(2)35-29(31)33)23-13-9-14-24(19-23)28(32)30-17-8-7-12-22-10-5-4-6-11-22/h4-6,9-11,13-16,18-19H,7-8,12,17H2,1-3H3,(H,30,32)
InChIKeyYJYQVKFQYWKRNS-UHFFFAOYSA-N
XLogP5.94
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide (CID 175217089) is 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide is COc1ccc(C)cc1-n1c(-c2cccc(C(=O)NCCCCc3ccccc3)c2)c(C)sc1=O.
What is the InChIKey of 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is YJYQVKFQYWKRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-20-15-16-26(34-3)25(18-20)31-27(21(2)35-29(31)33)23-13-9-14-24(19-23)28(32)30-17-8-7-12-22-10-5-4-6-11-22/h4-6,9-11,13-16,18-19H,7-8,12,17H2,1-3H3,(H,30,32).
What are the key properties of 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide?
3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 486.64 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1,3-thiazol-4-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 175217089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).