2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H21ClFN3O2S — CID 51467200

IUPAC2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(Cl)cc1)NC[C@H]1CCCO1
InChIInChI=1S/C22H21ClFN3O2S/c23-16-7-3-14(4-8-16)20-22(27-21(26-20)15-5-9-17(24)10-6-15)30-13-19(28)25-12-18-2-1-11-29-18/h3-10,18H,1-2,11-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
InChIKeyMOPSCTQKJFJFIF-GOSISDBHSA-N
MW445.95 g/mol
LogP4.92
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 51467200) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID51467200
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(Cl)cc1)NC[C@H]1CCCO1
InChIInChI=1S/C22H21ClFN3O2S/c23-16-7-3-14(4-8-16)20-22(27-21(26-20)15-5-9-17(24)10-6-15)30-13-19(28)25-12-18-2-1-11-29-18/h3-10,18H,1-2,11-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
InChIKeyMOPSCTQKJFJFIF-GOSISDBHSA-N
XLogP4.92
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chlorophenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51439694
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170
2-[[2-(4-ethylphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51436051
2-[[2-(3-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51436052
2-[[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41239088
2-[[5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92657535
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3226702
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1281723
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7185369
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2668191
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17441890

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 51467200) is 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(Cl)cc1)NC[C@H]1CCCO1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is MOPSCTQKJFJFIF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c23-16-7-3-14(4-8-16)20-22(27-21(26-20)15-5-9-17(24)10-6-15)30-13-19(28)25-12-18-2-1-11-29-18/h3-10,18H,1-2,11-13H2,(H,25,28)(H,26,27)/t18-/m1/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 445.95 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 51467200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).