2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C22H21F4N5O2S — CID 3369616

IUPAC2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nnc(-c3ccccc3F)o2)CC1
InChIInChI=1S/C22H21F4N5O2S/c1-30-8-10-31(11-9-30)18-7-6-14(22(24,25)26)12-17(18)27-19(32)13-34-21-29-28-20(33-21)15-4-2-3-5-16(15)23/h2-7,12H,8-11,13H2,1H3,(H,27,32)
InChIKeySLKRPXKINFYNGR-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.38
Rot. Bonds6

About 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 3369616) has the molecular formula C22H21F4N5O2S and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID3369616
Molecular FormulaC22H21F4N5O2S
Molecular Weight495.50 g/mol
Exact Mass495.14
IUPAC Name2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nnc(-c3ccccc3F)o2)CC1
InChIInChI=1S/C22H21F4N5O2S/c1-30-8-10-31(11-9-30)18-7-6-14(22(24,25)26)12-17(18)27-19(32)13-34-21-29-28-20(33-21)15-4-2-3-5-16(15)23/h2-7,12H,8-11,13H2,1H3,(H,27,32)
InChIKeySLKRPXKINFYNGR-UHFFFAOYSA-N
XLogP4.38
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide
CID 3538695
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3880301
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5168533
N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4018701
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
CID 5222146
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 4272598
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3918343
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 3472528
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5029573
N-(4-tert-butylphenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4221337
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1009399
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 3369616) is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide is CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nnc(-c3ccccc3F)o2)CC1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SLKRPXKINFYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2S/c1-30-8-10-31(11-9-30)18-7-6-14(22(24,25)26)12-17(18)27-19(32)13-34-21-29-28-20(33-21)15-4-2-3-5-16(15)23/h2-7,12H,8-11,13H2,1H3,(H,27,32).
What are the key properties of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 495.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3369616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).