1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone

C20H27N3O3S — CID 41455253

IUPAC1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
SMILESCc1ccc(Cn2c(CO)cnc2SCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C20H27N3O3S/c1-14-4-6-17(7-5-14)11-23-18(12-24)8-21-20(23)27-13-19(25)22-9-15(2)26-16(3)10-22/h4-8,15-16,24H,9-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyPQISNDBORXXYHI-HOTGVXAUSA-N
MW389.52 g/mol
LogP2.46
Rot. Bonds6

About 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone

1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone (PubChem CID 41455253) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
PubChem CID41455253
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
SMILESCc1ccc(Cn2c(CO)cnc2SCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C20H27N3O3S/c1-14-4-6-17(7-5-14)11-23-18(12-24)8-21-20(23)27-13-19(25)22-9-15(2)26-16(3)10-22/h4-8,15-16,24H,9-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyPQISNDBORXXYHI-HOTGVXAUSA-N
XLogP2.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18589604
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996389
[2-(3-methylbutylsulfanyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]methanol
CID 18589599
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
[3-[(4-methylphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576195
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 6409181
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 41160374
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 27505419
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2520979
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690831
4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
CID 11808941
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone (CID 41455253) is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone is Cc1ccc(Cn2c(CO)cnc2SCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
The InChIKey is PQISNDBORXXYHI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-4-6-17(7-5-14)11-23-18(12-24)8-21-20(23)27-13-19(25)22-9-15(2)26-16(3)10-22/h4-8,15-16,24H,9-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone?
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone has a molecular weight of 389.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 41455253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).