2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide

C15H17N3O3S — CID 176555418

IUPAC2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide
SMILESCc1ccc(CN(CC(N)=O)Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C15H17N3O3S/c1-11-2-4-12(5-3-11)8-17(10-14(16)19)9-13-6-7-15(22-13)18(20)21/h2-7H,8-10H2,1H3,(H2,16,19)
InChIKeyJXAKFACYIJEVFI-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.45
Rot. Bonds7

About 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide

2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide (PubChem CID 176555418) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide
PubChem CID176555418
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide
SMILESCc1ccc(CN(CC(N)=O)Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C15H17N3O3S/c1-11-2-4-12(5-3-11)8-17(10-14(16)19)9-13-6-7-15(22-13)18(20)21/h2-7H,8-10H2,1H3,(H2,16,19)
InChIKeyJXAKFACYIJEVFI-UHFFFAOYSA-N
XLogP2.45
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
CID 71682483
ethyl 2-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]acetate
CID 47425316
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
CID 150817892
N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
CID 104869633
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
2-[ethyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 88657725
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 106095988
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 164899978
2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide (CID 176555418) is 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide is Cc1ccc(CN(CC(N)=O)Cc2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide?
The InChIKey is JXAKFACYIJEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11-2-4-12(5-3-11)8-17(10-14(16)19)9-13-6-7-15(22-13)18(20)21/h2-7H,8-10H2,1H3,(H2,16,19).
What are the key properties of 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide?
2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide has a molecular weight of 319.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 176555418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).