2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

C25H31N5OS — CID 24580289

IUPAC2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSc3nccn3-c3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C25H31N5OS/c1-4-28-13-15-29(16-14-28)22-8-6-21(7-9-22)27-24(31)18-32-25-26-11-12-30(25)23-10-5-19(2)17-20(23)3/h5-12,17H,4,13-16,18H2,1-3H3,(H,27,31)
InChIKeyDQGRYVOLHPIAKB-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.36
Rot. Bonds7

About 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 24580289) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
PubChem CID24580289
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSc3nccn3-c3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C25H31N5OS/c1-4-28-13-15-29(16-14-28)22-8-6-21(7-9-22)27-24(31)18-32-25-26-11-12-30(25)23-10-5-19(2)17-20(23)3/h5-12,17H,4,13-16,18H2,1-3H3,(H,27,31)
InChIKeyDQGRYVOLHPIAKB-UHFFFAOYSA-N
XLogP4.36
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 42253982
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870894
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870886
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7870852
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 18287729
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 18131158
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150946
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 24580289) is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2ccc(NC(=O)CSc3nccn3-c3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is DQGRYVOLHPIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-4-28-13-15-29(16-14-28)22-8-6-21(7-9-22)27-24(31)18-32-25-26-11-12-30(25)23-10-5-19(2)17-20(23)3/h5-12,17H,4,13-16,18H2,1-3H3,(H,27,31).
What are the key properties of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 24580289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).