N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

C22H21Cl2N3O2S — CID 46688541

IUPACN-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H21Cl2N3O2S/c23-16-8-9-18(24)19(11-16)26-21(28)14-30-22-25-12-20(15-5-2-1-3-6-15)27(22)13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,26,28)
InChIKeyDFKZJAQWHWAVRB-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.77
Rot. Bonds7

About N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide

N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (PubChem CID 46688541) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
PubChem CID46688541
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC NameN-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H21Cl2N3O2S/c23-16-8-9-18(24)19(11-16)26-21(28)14-30-22-25-12-20(15-5-2-1-3-6-15)27(22)13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,26,28)
InChIKeyDFKZJAQWHWAVRB-UHFFFAOYSA-N
XLogP5.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.77
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-(5-chloro-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688500
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-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688536
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
CID 24591710
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591709
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide (CID 46688541) is N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is O=C(CSc1ncc(-c2ccccc2)n1CC1CCCO1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
The InChIKey is DFKZJAQWHWAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c23-16-8-9-18(24)19(11-16)26-21(28)14-30-22-25-12-20(15-5-2-1-3-6-15)27(22)13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,26,28).
What are the key properties of N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide?
N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide has a molecular weight of 462.40 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 46688541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).