N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide

C22H22FN3O2S — CID 56580153

IUPACN-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1coc(-c2ccccc2)n1)Nc1c(F)cccc1N1CCCC1
InChIInChI=1S/C22H22FN3O2S/c23-18-9-6-10-19(26-11-4-5-12-26)21(18)25-20(27)15-29-14-17-13-28-22(24-17)16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,25,27)
InChIKeyQJZGVLBYLYUPRO-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.95
Rot. Bonds7

About N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide

N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 56580153) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID56580153
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1coc(-c2ccccc2)n1)Nc1c(F)cccc1N1CCCC1
InChIInChI=1S/C22H22FN3O2S/c23-18-9-6-10-19(26-11-4-5-12-26)21(18)25-20(27)15-29-14-17-13-28-22(24-17)16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,25,27)
InChIKeyQJZGVLBYLYUPRO-UHFFFAOYSA-N
XLogP4.95
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55876338
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 55630083
N-(4-tert-butylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55629856
N-[2-(morpholin-4-ylmethyl)phenyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55900598
N-phenyl-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55990346
N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-(trifluoromethylsulfanyl)acetamide
CID 122133653
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
N-(4-hydroxycyclohexyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110893981
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
N-(3-cyanothiophen-2-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 47046708
N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)acetamide;dihydrochloride
CID 119872671

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide (CID 56580153) is N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1coc(-c2ccccc2)n1)Nc1c(F)cccc1N1CCCC1.
What is the InChIKey of N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is QJZGVLBYLYUPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-18-9-6-10-19(26-11-4-5-12-26)21(18)25-20(27)15-29-14-17-13-28-22(24-17)16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,25,27).
What are the key properties of N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide?
N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 411.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 56580153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).