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

C23H23ClF3N5O2S — CID 4272598

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C23H23ClF3N5O2S/c1-2-31-9-11-32(12-10-31)19-8-5-16(23(25,26)27)13-18(19)28-20(33)14-35-22-30-29-21(34-22)15-3-6-17(24)7-4-15/h3-8,13H,2,9-12,14H2,1H3,(H,28,33)
InChIKeyMMUXNBAQYSBGOI-UHFFFAOYSA-N
MW525.98 g/mol
LogP5.28
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 4272598) has the molecular formula C23H23ClF3N5O2S and a molecular weight of 525.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID4272598
Molecular FormulaC23H23ClF3N5O2S
Molecular Weight525.98 g/mol
Exact Mass525.12
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C23H23ClF3N5O2S/c1-2-31-9-11-32(12-10-31)19-8-5-16(23(25,26)27)13-18(19)28-20(33)14-35-22-30-29-21(34-22)15-3-6-17(24)7-4-15/h3-8,13H,2,9-12,14H2,1H3,(H,28,33)
InChIKeyMMUXNBAQYSBGOI-UHFFFAOYSA-N
XLogP5.28
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4018701
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5164774
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3630605
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 3369616
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55364878
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4044383
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1009399
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1432821
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535040
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4032094
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
CID 3465113
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
CID 5222146

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 4272598) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide is CCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MMUXNBAQYSBGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2S/c1-2-31-9-11-32(12-10-31)19-8-5-16(23(25,26)27)13-18(19)28-20(33)14-35-22-30-29-21(34-22)15-3-6-17(24)7-4-15/h3-8,13H,2,9-12,14H2,1H3,(H,28,33).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 525.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4272598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).