3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide

C17H21N3O2S — CID 51319699

IUPAC3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESNC(=O)CCSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C17H21N3O2S/c18-16(21)8-10-23-17-19-11-15(13-5-2-1-3-6-13)20(17)12-14-7-4-9-22-14/h1-3,5-6,11,14H,4,7-10,12H2,(H2,18,21)
InChIKeyWVXOSYYDVNUJQZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.70
Rot. Bonds7

About 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide

3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 51319699) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
PubChem CID51319699
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESNC(=O)CCSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C17H21N3O2S/c18-16(21)8-10-23-17-19-11-15(13-5-2-1-3-6-13)20(17)12-14-7-4-9-22-14/h1-3,5-6,11,14H,4,7-10,12H2,(H2,18,21)
InChIKeyWVXOSYYDVNUJQZ-UHFFFAOYSA-N
XLogP2.70
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.70
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

1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30805113
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
5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
N-[(4-chlorophenyl)methyl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 46688536
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857235
3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18149523
N-cyclopropyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 24591748
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936

Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (CID 51319699) is 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is NC(=O)CCSc1ncc(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is WVXOSYYDVNUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-16(21)8-10-23-17-19-11-15(13-5-2-1-3-6-13)20(17)12-14-7-4-9-22-14/h1-3,5-6,11,14H,4,7-10,12H2,(H2,18,21).
What are the key properties of 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 331.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 51319699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).