2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide

C16H14ClN5O5 — CID 71866107

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCN(CC(=O)Nc1nnc(-c2ccco2)o1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClN5O5/c1-21(8-10-7-11(22(24)25)4-5-12(10)17)9-14(23)18-16-20-19-15(27-16)13-3-2-6-26-13/h2-7H,8-9H2,1H3,(H,18,20,23)
InChIKeyILOKZRUAEKBHJK-UHFFFAOYSA-N
MW391.77 g/mol
LogP2.96
Rot. Bonds7

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 71866107) has the molecular formula C16H14ClN5O5 and a molecular weight of 391.77 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID71866107
Molecular FormulaC16H14ClN5O5
Molecular Weight391.77 g/mol
Exact Mass391.07
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCN(CC(=O)Nc1nnc(-c2ccco2)o1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClN5O5/c1-21(8-10-7-11(22(24)25)4-5-12(10)17)9-14(23)18-16-20-19-15(27-16)13-3-2-6-26-13/h2-7H,8-9H2,1H3,(H,18,20,23)
InChIKeyILOKZRUAEKBHJK-UHFFFAOYSA-N
XLogP2.96
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 52.96
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-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3604057
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 41362560
N'-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2-(4-methyl-1,3-thiazol-2-yl)acetohydrazide
CID 24682260
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 78830728
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 70941535
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
3-bromo-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 70941492

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide (CID 71866107) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide is CN(CC(=O)Nc1nnc(-c2ccco2)o1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is ILOKZRUAEKBHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O5/c1-21(8-10-7-11(22(24)25)4-5-12(10)17)9-14(23)18-16-20-19-15(27-16)13-3-2-6-26-13/h2-7H,8-9H2,1H3,(H,18,20,23).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 391.77 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 71866107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).