2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C20H23F3N4O3S — CID 42918651

IUPAC2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n(CC2CCCO2)c1C
InChIInChI=1S/C20H23F3N4O3S/c1-11-12(2)27(9-13-4-3-7-30-13)20(25-11)31-10-17(29)24-8-16(28)26-15-6-5-14(21)18(22)19(15)23/h5-6,13H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyGKHGBXJARCOWBX-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.94
Rot. Bonds8

About 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 42918651) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID42918651
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n(CC2CCCO2)c1C
InChIInChI=1S/C20H23F3N4O3S/c1-11-12(2)27(9-13-4-3-7-30-13)20(25-11)31-10-17(29)24-8-16(28)26-15-6-5-14(21)18(22)19(15)23/h5-6,13H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyGKHGBXJARCOWBX-UHFFFAOYSA-N
XLogP2.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 25341684
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17447645
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-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 30010395
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
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
CID 98684224
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
CID 30035436
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 42918637
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 17481216
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 42918651) is 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is Cc1nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n(CC2CCCO2)c1C.
What is the InChIKey of 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is GKHGBXJARCOWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-11-12(2)27(9-13-4-3-7-30-13)20(25-11)31-10-17(29)24-8-16(28)26-15-6-5-14(21)18(22)19(15)23/h5-6,13H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 456.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 42918651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).