2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide

C22H31N3O2S — CID 30010395

IUPAC2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc([C@H](C)NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H31N3O2S/c1-5-18-8-10-19(11-9-18)16(3)23-21(26)14-28-22-24-15(2)17(4)25(22)13-20-7-6-12-27-20/h8-11,16,20H,5-7,12-14H2,1-4H3,(H,23,26)/t16-,20-/m0/s1
InChIKeyLOIPPTLEWBUENS-JXFKEZNVSA-N
MW401.58 g/mol
LogP4.21
Rot. Bonds8

About 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide

2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide (PubChem CID 30010395) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
PubChem CID30010395
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc([C@H](C)NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H31N3O2S/c1-5-18-8-10-19(11-9-18)16(3)23-21(26)14-28-22-24-15(2)17(4)25(22)13-20-7-6-12-27-20/h8-11,16,20H,5-7,12-14H2,1-4H3,(H,23,26)/t16-,20-/m0/s1
InChIKeyLOIPPTLEWBUENS-JXFKEZNVSA-N
XLogP4.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 39965765
N-[1-(4-ethylphenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119685898
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 31876581
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 93255820
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17447645
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 25341684
N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17481212
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 17481216
N-[1-(4-fluorophenyl)ethyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259203
2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 42918651

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide (CID 30010395) is 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide is CCc1ccc([C@H](C)NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is LOIPPTLEWBUENS-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-5-18-8-10-19(11-9-18)16(3)23-21(26)14-28-22-24-15(2)17(4)25(22)13-20-7-6-12-27-20/h8-11,16,20H,5-7,12-14H2,1-4H3,(H,23,26)/t16-,20-/m0/s1.
What are the key properties of 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide?
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30010395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).