2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C17H18F2N4O4S — CID 18562124

IUPAC2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCC1CCCO1
InChIInChI=1S/C17H18F2N4O4S/c18-11-4-1-5-12(19)15(11)16(25)21-8-14-22-23-17(27-14)28-9-13(24)20-7-10-3-2-6-26-10/h1,4-5,10H,2-3,6-9H2,(H,20,24)(H,21,25)
InChIKeyCJGHWTMFLLQMMP-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.67
Rot. Bonds8

About 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 18562124) has the molecular formula C17H18F2N4O4S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID18562124
Molecular FormulaC17H18F2N4O4S
Molecular Weight412.42 g/mol
Exact Mass412.10
IUPAC Name2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCC1CCCO1
InChIInChI=1S/C17H18F2N4O4S/c18-11-4-1-5-12(19)15(11)16(25)21-8-14-22-23-17(27-14)28-9-13(24)20-7-10-3-2-6-26-10/h1,4-5,10H,2-3,6-9H2,(H,20,24)(H,21,25)
InChIKeyCJGHWTMFLLQMMP-UHFFFAOYSA-N
XLogP1.67
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 7158763
N-[[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 41106065
N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
CID 3669068
2,6-difluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205306
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562119
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1174649
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5053666
2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502466
2-[[5-[(4-methyl-2,6-dioxo-1,3-diazinan-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 74925324
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2558937

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 18562124) is 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCC1CCCO1.
What is the InChIKey of 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is CJGHWTMFLLQMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4S/c18-11-4-1-5-12(19)15(11)16(25)21-8-14-22-23-17(27-14)28-9-13(24)20-7-10-3-2-6-26-10/h1,4-5,10H,2-3,6-9H2,(H,20,24)(H,21,25).
What are the key properties of 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 412.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 18562124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).