N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

C23H24ClN3O2S — CID 46688536

IUPACN-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2S/c24-19-10-8-17(9-11-19)13-25-22(28)16-30-23-26-14-21(18-5-2-1-3-6-18)27(23)15-20-7-4-12-29-20/h1-3,5-6,8-11,14,20H,4,7,12-13,15-16H2,(H,25,28)
InChIKeyXFCCPLJSZCMNEF-UHFFFAOYSA-N
MW441.98 g/mol
LogP4.79
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 46688536) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID46688536
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2S/c24-19-10-8-17(9-11-19)13-25-22(28)16-30-23-26-14-21(18-5-2-1-3-6-18)27(23)15-20-7-4-12-29-20/h1-3,5-6,8-11,14,20H,4,7,12-13,15-16H2,(H,25,28)
InChIKeyXFCCPLJSZCMNEF-UHFFFAOYSA-N
XLogP4.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
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-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
N-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688500
N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688541
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591709
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
CID 24591710

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (CID 46688536) is N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is O=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is XFCCPLJSZCMNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c24-19-10-8-17(9-11-19)13-25-22(28)16-30-23-26-14-21(18-5-2-1-3-6-18)27(23)15-20-7-4-12-29-20/h1-3,5-6,8-11,14,20H,4,7,12-13,15-16H2,(H,25,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 441.98 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 46688536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).