N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide

C24H24N4O2S — CID 43040873

IUPACN-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESN#CCN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C24H24N4O2S/c25-13-14-27(20-10-5-2-6-11-20)23(29)18-31-24-26-16-22(19-8-3-1-4-9-19)28(24)17-21-12-7-15-30-21/h1-6,8-11,16,21H,7,12,14-15,17-18H2
InChIKeyKHIAGLVHMAOMNB-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.38
Rot. Bonds8

About N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide

N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 43040873) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
PubChem CID43040873
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESN#CCN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C24H24N4O2S/c25-13-14-27(20-10-5-2-6-11-20)23(29)18-31-24-26-16-22(19-8-3-1-4-9-19)28(24)17-21-12-7-15-30-21/h1-6,8-11,16,21H,7,12,14-15,17-18H2
InChIKeyKHIAGLVHMAOMNB-UHFFFAOYSA-N
XLogP4.38
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
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-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 55563382
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 24591737
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 40795320
N-(cyanomethyl)-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 30989726
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698
N-(2-chlorophenyl)-2-[methyl-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]acetamide
CID 24591710
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide (CID 43040873) is N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide is N#CCN(C(=O)CSc1ncc(-c2ccccc2)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is KHIAGLVHMAOMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c25-13-14-27(20-10-5-2-6-11-20)23(29)18-31-24-26-16-22(19-8-3-1-4-9-19)28(24)17-21-12-7-15-30-21/h1-6,8-11,16,21H,7,12,14-15,17-18H2.
What are the key properties of N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide?
N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 432.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 43040873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).