2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

C17H13ClN4O4S — CID 4274045

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H13ClN4O4S/c1-10-8-13(22(24)25)6-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23)
InChIKeyPGJPYEOEVVSAHH-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.34
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 4274045) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID4274045
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H13ClN4O4S/c1-10-8-13(22(24)25)6-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23)
InChIKeyPGJPYEOEVVSAHH-UHFFFAOYSA-N
XLogP4.34
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5038900
N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3912571
N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3299127
N-(2-chloro-4-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762593
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
N-(2,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731773
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
N-(4-bromo-2-methylphenyl)-2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 26712920
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 26775100
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 16541797
1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46502834

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 4274045) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is PGJPYEOEVVSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c1-10-8-13(22(24)25)6-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 404.84 g/mol, XLogP of 4.34, 6 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-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 4274045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).