N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide

C21H22F2N2OS — CID 119458435

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide
SMILESO=C(NC1CC2CCC(C1)N2)C(Sc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C21H22F2N2OS/c22-14-6-9-19(18(23)10-14)27-20(13-4-2-1-3-5-13)21(26)25-17-11-15-7-8-16(12-17)24-15/h1-6,9-10,15-17,20,24H,7-8,11-12H2,(H,25,26)
InChIKeyRGDQLCYXPWPFSG-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.20
Rot. Bonds5

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide (PubChem CID 119458435) has the molecular formula C21H22F2N2OS and a molecular weight of 388.48 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide
PubChem CID119458435
Molecular FormulaC21H22F2N2OS
Molecular Weight388.48 g/mol
Exact Mass388.14
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide
SMILESO=C(NC1CC2CCC(C1)N2)C(Sc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C21H22F2N2OS/c22-14-6-9-19(18(23)10-14)27-20(13-4-2-1-3-5-13)21(26)25-17-11-15-7-8-16(12-17)24-15/h1-6,9-10,15-17,20,24H,7-8,11-12H2,(H,25,26)
InChIKeyRGDQLCYXPWPFSG-UHFFFAOYSA-N
XLogP4.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide with MolForge

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-2-phenyl-N-piperidin-4-ylacetamide
CID 119389227
(2R)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetic acid
CID 51887995
(2S)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetic acid
CID 51887993
2-(2,4-difluorophenyl)sulfanyl-2-phenyl-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119463362
2-(2,4-difluorophenyl)sulfanyl-2-phenyl-1-piperazin-1-ylethanone
CID 119402882
2-(2,4-difluorophenyl)sulfanyl-2-phenyl-N-(2-piperidin-3-ylethyl)acetamide
CID 119558315
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-phenylpentanamide;hydrochloride
CID 119455950
N-cyclopropyl-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 17468752
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 61238981
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenoxy-2-phenylacetamide;hydrochloride
CID 119457115

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide (CID 119458435) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide is O=C(NC1CC2CCC(C1)N2)C(Sc1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide?
The InChIKey is RGDQLCYXPWPFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2OS/c22-14-6-9-19(18(23)10-14)27-20(13-4-2-1-3-5-13)21(26)25-17-11-15-7-8-16(12-17)24-15/h1-6,9-10,15-17,20,24H,7-8,11-12H2,(H,25,26).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide has a molecular weight of 388.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 119458435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).