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

C18H16N4O4S — CID 4267605

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-12-14(8-5-9-15(12)22(24)25)19-16(23)11-27-18-21-20-17(26-18)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyPDZZIQYVKGXCQC-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.61
Rot. Bonds7

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

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 4267605) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID4267605
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-12-14(8-5-9-15(12)22(24)25)19-16(23)11-27-18-21-20-17(26-18)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyPDZZIQYVKGXCQC-UHFFFAOYSA-N
XLogP3.61
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.61
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-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3604653
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4317308
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 1147417
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1162761
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7994614
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3943131
N-(2,3-dichlorophenyl)-2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658744
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 4267605) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is PDZZIQYVKGXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12-14(8-5-9-15(12)22(24)25)19-16(23)11-27-18-21-20-17(26-18)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,19,23).
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 384.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 4267605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).