1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone

C19H25N3O2S — CID 40664634

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C19H25N3O2S/c1-13-7-14(2)9-17(8-13)22-6-5-20-19(22)25-12-18(23)21-10-15(3)24-16(4)11-21/h5-9,15-16H,10-12H2,1-4H3/t15-,16+
InChIKeyCBOPYGZPTCZDQE-IYBDPMFKSA-N
MW359.50 g/mol
LogP3.22
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 40664634) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID40664634
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C19H25N3O2S/c1-13-7-14(2)9-17(8-13)22-6-5-20-19(22)25-12-18(23)21-10-15(3)24-16(4)11-21/h5-9,15-16H,10-12H2,1-4H3/t15-,16+
InChIKeyCBOPYGZPTCZDQE-IYBDPMFKSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55839021
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25476629
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973881
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 55906121
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2464656
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 40665734

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone (CID 40664634) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone is Cc1cc(C)cc(-n2ccnc2SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is CBOPYGZPTCZDQE-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-13-7-14(2)9-17(8-13)22-6-5-20-19(22)25-12-18(23)21-10-15(3)24-16(4)11-21/h5-9,15-16H,10-12H2,1-4H3/t15-,16+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 359.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 40664634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).