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

C21H18F3N5O4S — CID 3544086

IUPAC2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C21H18F3N5O4S/c22-21(23,24)14-6-7-16(17(11-14)28-8-1-2-9-28)25-18(30)12-34-20-27-26-19(33-20)13-4-3-5-15(10-13)29(31)32/h3-7,10-11H,1-2,8-9,12H2,(H,25,30)
InChIKeyZROXNIKJUNFWTE-UHFFFAOYSA-N
MW493.47 g/mol
LogP4.99
Rot. Bonds7

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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3544086) has the molecular formula C21H18F3N5O4S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3544086
Molecular FormulaC21H18F3N5O4S
Molecular Weight493.47 g/mol
Exact Mass493.10
IUPAC Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C21H18F3N5O4S/c22-21(23,24)14-6-7-16(17(11-14)28-8-1-2-9-28)25-18(30)12-34-20-27-26-19(33-20)13-4-3-5-15(10-13)29(31)32/h3-7,10-11H,1-2,8-9,12H2,(H,25,30)
InChIKeyZROXNIKJUNFWTE-UHFFFAOYSA-N
XLogP4.99
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5164774
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
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4561144
N-(2-chloro-4-fluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3995955
N-(2,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731773
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
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-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]acetamide
CID 3538695
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide (CID 3544086) is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(F)(F)F)cc1N1CCCC1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZROXNIKJUNFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4S/c22-21(23,24)14-6-7-16(17(11-14)28-8-1-2-9-28)25-18(30)12-34-20-27-26-19(33-20)13-4-3-5-15(10-13)29(31)32/h3-7,10-11H,1-2,8-9,12H2,(H,25,30).
What are the key properties of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 493.47 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3544086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).