2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide

C26H33N3O5S — CID 11627450

IUPAC2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(OCCCNC2=C(c3ccccc3)S(=O)(=O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C26H33N3O5S/c1-26(2,3)29-25(31)23(24(35(29,32)33)20-10-7-6-8-11-20)27-16-9-17-34-21-14-12-19(13-15-21)18-22(30)28(4)5/h6-8,10-15,27H,9,16-18H2,1-5H3
InChIKeyLNHOLZCRYLTKDN-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.02
Rot. Bonds9

About 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide

2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide (PubChem CID 11627450) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide
PubChem CID11627450
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(OCCCNC2=C(c3ccccc3)S(=O)(=O)N(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C26H33N3O5S/c1-26(2,3)29-25(31)23(24(35(29,32)33)20-10-7-6-8-11-20)27-16-9-17-34-21-14-12-19(13-15-21)18-22(30)28(4)5/h6-8,10-15,27H,9,16-18H2,1-5H3
InChIKeyLNHOLZCRYLTKDN-UHFFFAOYSA-N
XLogP3.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid
CID 67243671
2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid
CID 67243199
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate
CID 140533445
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one
CID 67243696
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]acetamide
CID 67243297
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one
CID 67241883
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-(2-phenylphenyl)sulfanylethylamino]-1,2-thiazol-3-one
CID 68686689
2-tert-butyl-4-(ethylamino)-1,1-dihydroxy-5-phenyl-1,2-thiazol-3-one
CID 173102146
2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 130229918
2-(4-phenylphenyl)-N-[2-(4-propylphenoxy)ethyl]acetamide
CID 100517253
2-butyl-4-(2-methoxyethylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 11617014
1-hydroxy-1-methyl-3-[6-(4-phenylphenoxy)hexyl]urea
CID 15675494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide (CID 11627450) is 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(OCCCNC2=C(c3ccccc3)S(=O)(=O)N(C(C)(C)C)C2=O)cc1.
What is the InChIKey of 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide?
The InChIKey is LNHOLZCRYLTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-26(2,3)29-25(31)23(24(35(29,32)33)20-10-7-6-8-11-20)27-16-9-17-34-21-14-12-19(13-15-21)18-22(30)28(4)5/h6-8,10-15,27H,9,16-18H2,1-5H3.
What are the key properties of 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide?
2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide has a molecular weight of 499.63 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 11627450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).