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

C16H13N5O4S — CID 3604653

IUPACN-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccnc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O4S/c1-10-12(5-2-6-13(10)21(23)24)18-14(22)9-26-16-20-19-15(25-16)11-4-3-7-17-8-11/h2-8H,9H2,1H3,(H,18,22)
InChIKeyLRZIGQPJIABMMS-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.08
Rot. Bonds6

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

N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3604653) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID3604653
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccnc3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O4S/c1-10-12(5-2-6-13(10)21(23)24)18-14(22)9-26-16-20-19-15(25-16)11-4-3-7-17-8-11/h2-8H,9H2,1H3,(H,18,22)
InChIKeyLRZIGQPJIABMMS-UHFFFAOYSA-N
XLogP3.08
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.08
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-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4317308
N-(4-fluoro-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7907261
N-(2-cyanophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7559268
N-(4-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4899903
N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7165769
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3128737
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 9067438
N-(2,3-dimethyl-6-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7861204
N-(2-morpholin-4-ylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3970288
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1119483

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 3604653) is N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is Cc1c(NC(=O)CSc2nnc(-c3cccnc3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is LRZIGQPJIABMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-10-12(5-2-6-13(10)21(23)24)18-14(22)9-26-16-20-19-15(25-16)11-4-3-7-17-8-11/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 371.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3604653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).