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

C15H18N4O4S — CID 9345360

IUPAC2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H18N4O4S/c1-2-3-4-8-16-13(20)10-24-15-18-17-14(23-15)11-6-5-7-12(9-11)19(21)22/h5-7,9H,2-4,8,10H2,1H3,(H,16,20)
InChIKeyVKDAWNOMIOECRK-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.04
Rot. Bonds9

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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide (PubChem CID 9345360) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
PubChem CID9345360
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H18N4O4S/c1-2-3-4-8-16-13(20)10-24-15-18-17-14(23-15)11-6-5-7-12(9-11)19(21)22/h5-7,9H,2-4,8,10H2,1H3,(H,16,20)
InChIKeyVKDAWNOMIOECRK-UHFFFAOYSA-N
XLogP3.04
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344193
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343682
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3134094
N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 18287612

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide?
The IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide (CID 9345360) is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide is CCCCCNC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide?
The InChIKey is VKDAWNOMIOECRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-2-3-4-8-16-13(20)10-24-15-18-17-14(23-15)11-6-5-7-12(9-11)19(21)22/h5-7,9H,2-4,8,10H2,1H3,(H,16,20).
What are the key properties of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide?
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide has a molecular weight of 350.40 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide is sourced from PubChem (CID 9345360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).