N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide

C22H24N4O2S — CID 1451070

IUPACN-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2C)ccc1C
InChIInChI=1S/C22H24N4O2S/c1-4-20(27)25-18-12-17(11-10-15(18)2)24-21(28)14-29-22-23-13-19(26(22)3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOWBPMLWRWBVLKD-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.47
Rot. Bonds7

About N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide

N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide (PubChem CID 1451070) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide
PubChem CID1451070
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2C)ccc1C
InChIInChI=1S/C22H24N4O2S/c1-4-20(27)25-18-12-17(11-10-15(18)2)24-21(28)14-29-22-23-13-19(26(22)3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOWBPMLWRWBVLKD-UHFFFAOYSA-N
XLogP4.47
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510773
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 18569095
N-dibenzofuran-3-yl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 38113570
N-(3-chloro-4-cyanophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510800
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439508
N-(2,6-dichlorophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510747
N-(3-acetamido-4-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55846055
2-(1-acetyl-5-phenylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 1206487
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569187
2-(1-acetyl-5-phenylimidazol-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1206490
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18569144
N-(2,5-dimethylphenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151271

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide?
The IUPAC name of N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide (CID 1451070) is N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide is CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccccc3)n2C)ccc1C.
What is the InChIKey of N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide?
The InChIKey is OWBPMLWRWBVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-20(27)25-18-12-17(11-10-15(18)2)24-21(28)14-29-22-23-13-19(26(22)3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide?
N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide has a molecular weight of 408.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide is sourced from PubChem (CID 1451070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).