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

C12H12N4O4S — CID 1084433

IUPACN,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCN(C)C(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H12N4O4S/c1-15(2)10(17)7-21-12-14-13-11(20-12)8-4-3-5-9(6-8)16(18)19/h3-6H,7H2,1-2H3
InChIKeyGVFCDTGBAOZGIT-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.83
Rot. Bonds5

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

N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1084433) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1084433
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCN(C)C(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H12N4O4S/c1-15(2)10(17)7-21-12-14-13-11(20-12)8-4-3-5-9(6-8)16(18)19/h3-6H,7H2,1-2H3
InChIKeyGVFCDTGBAOZGIT-UHFFFAOYSA-N
XLogP1.83
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3129605
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9345360
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1084433) is N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CN(C)C(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GVFCDTGBAOZGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-15(2)10(17)7-21-12-14-13-11(20-12)8-4-3-5-9(6-8)16(18)19/h3-6H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 308.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1084433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).