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

C23H25FN4O2S — CID 53082289

IUPAC4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCC(C)(C)NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O2S/c1-23(2,3)27-20(29)15-31-22-25-12-13-28(22)19-10-6-17(7-11-19)21(30)26-14-16-4-8-18(24)9-5-16/h4-13H,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyUBHVNNRUAYKOAP-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.95
Rot. Bonds7

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

4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 53082289) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID53082289
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCC(C)(C)NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O2S/c1-23(2,3)27-20(29)15-31-22-25-12-13-28(22)19-10-6-17(7-11-19)21(30)26-14-16-4-8-18(24)9-5-16/h4-13H,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyUBHVNNRUAYKOAP-UHFFFAOYSA-N
XLogP3.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53082302
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 53082274
N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082358
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53043426
N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
N-[(5-methylfuran-2-yl)methyl]-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082336
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 53082382
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082227
N-tert-butyl-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17458683
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 82131580

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 53082289) is 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide is CC(C)(C)NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is UBHVNNRUAYKOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-23(2,3)27-20(29)15-31-22-25-12-13-28(22)19-10-6-17(7-11-19)21(30)26-14-16-4-8-18(24)9-5-16/h4-13H,14-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 440.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 53082289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).