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

C21H16N4O4S — CID 3299127

IUPACN-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1
InChIInChI=1S/C21H16N4O4S/c1-13-10-17(25(27)28)8-9-18(13)22-19(26)12-30-21-24-23-20(29-21)16-7-6-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,22,26)
InChIKeyYJXPXZAATMVCCB-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.84
Rot. Bonds6

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

N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3299127) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID3299127
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1
InChIInChI=1S/C21H16N4O4S/c1-13-10-17(25(27)28)8-9-18(13)22-19(26)12-30-21-24-23-20(29-21)16-7-6-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,22,26)
InChIKeyYJXPXZAATMVCCB-UHFFFAOYSA-N
XLogP4.84
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.84
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
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045
N-(4-iodo-2-methylphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4665928
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3912571
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4008503
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-(2-ethoxyphenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3956986
N-(2,4-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4023777

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 3299127) is N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is YJXPXZAATMVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-13-10-17(25(27)28)8-9-18(13)22-19(26)12-30-21-24-23-20(29-21)16-7-6-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,22,26).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 420.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3299127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).