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

C18H15ClN4O6S — CID 5105117

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl
InChIInChI=1S/C18H15ClN4O6S/c1-27-14-8-15(28-2)13(7-12(14)19)20-16(24)9-30-18-22-21-17(29-18)10-4-3-5-11(6-10)23(25)26/h3-8H,9H2,1-2H3,(H,20,24)
InChIKeyALSVTVOFFUXJBZ-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.05
Rot. Bonds8

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5105117) has the molecular formula C18H15ClN4O6S and a molecular weight of 450.86 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID5105117
Molecular FormulaC18H15ClN4O6S
Molecular Weight450.86 g/mol
Exact Mass450.04
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl
InChIInChI=1S/C18H15ClN4O6S/c1-27-14-8-15(28-2)13(7-12(14)19)20-16(24)9-30-18-22-21-17(29-18)10-4-3-5-11(6-10)23(25)26/h3-8H,9H2,1-2H3,(H,20,24)
InChIKeyALSVTVOFFUXJBZ-UHFFFAOYSA-N
XLogP4.05
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-(2,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731773
N-(2-chloro-4-fluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3995955
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
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4561144
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
N-(2-methoxy-5-nitrophenyl)-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3887449
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 3510178

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 5105117) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(OC)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ALSVTVOFFUXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O6S/c1-27-14-8-15(28-2)13(7-12(14)19)20-16(24)9-30-18-22-21-17(29-18)10-4-3-5-11(6-10)23(25)26/h3-8H,9H2,1-2H3,(H,20,24).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 450.86 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5105117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).