5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide

C28H27N3O3S — CID 46885246

IUPAC5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1
InChIInChI=1S/C28H27N3O3S/c1-2-34-23-15-13-22(14-16-23)26(32)29-17-18-30-27(33)28-31-25(21-11-7-4-8-12-21)24(35-28)19-20-9-5-3-6-10-20/h3-16H,2,17-19H2,1H3,(H,29,32)(H,30,33)
InChIKeyYMDLSFQEGOEKNS-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.96
Rot. Bonds10

About 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide

5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 46885246) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID46885246
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1
InChIInChI=1S/C28H27N3O3S/c1-2-34-23-15-13-22(14-16-23)26(32)29-17-18-30-27(33)28-31-25(21-11-7-4-8-12-21)24(35-28)19-20-9-5-3-6-10-20/h3-16H,2,17-19H2,1H3,(H,29,32)(H,30,33)
InChIKeyYMDLSFQEGOEKNS-UHFFFAOYSA-N
XLogP4.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
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 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 46885246) is 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1.
What is the InChIKey of 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is YMDLSFQEGOEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-2-34-23-15-13-22(14-16-23)26(32)29-17-18-30-27(33)28-31-25(21-11-7-4-8-12-21)24(35-28)19-20-9-5-3-6-10-20/h3-16H,2,17-19H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 46885246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).