N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

C20H28N4O2S — CID 53082358

IUPACN-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H28N4O2S/c1-5-6-11-21-18(26)15-7-9-16(10-8-15)24-13-12-22-19(24)27-14-17(25)23-20(2,3)4/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,21,26)(H,23,25)
InChIKeyWXACVPPIVSSMCL-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.41
Rot. Bonds8

About N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (PubChem CID 53082358) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
PubChem CID53082358
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H28N4O2S/c1-5-6-11-21-18(26)15-7-9-16(10-8-15)24-13-12-22-19(24)27-14-17(25)23-20(2,3)4/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,21,26)(H,23,25)
InChIKeyWXACVPPIVSSMCL-UHFFFAOYSA-N
XLogP3.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.41
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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Related Compounds

N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53082302
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 78887793
N-tert-butyl-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17458683
N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 95787672
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-propylacetamide
CID 40657989
4-ethyl-N'-[2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 9020841
1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid
CID 118428602
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 51431650
N-(furan-2-ylmethyl)-4-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082366

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The IUPAC name of N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (CID 53082358) is N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.
What is the SMILES notation for N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The canonical SMILES for N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The InChIKey is WXACVPPIVSSMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-5-6-11-21-18(26)15-7-9-16(10-8-15)24-13-12-22-19(24)27-14-17(25)23-20(2,3)4/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,21,26)(H,23,25).
What are the key properties of N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide has a molecular weight of 388.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is sourced from PubChem (CID 53082358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).