2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline

C16H15N3O3S — CID 78833748

IUPAC2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1nc(-c2cccs2)oc1C
InChIInChI=1S/C16H15N3O3S/c1-10-5-6-12(19(20)21)8-13(10)17-9-14-11(2)22-16(18-14)15-4-3-7-23-15/h3-8,17H,9H2,1-2H3
InChIKeyRXHZZNBICMBXAZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.54
Rot. Bonds5

About 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline

2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline (PubChem CID 78833748) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
PubChem CID78833748
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1nc(-c2cccs2)oc1C
InChIInChI=1S/C16H15N3O3S/c1-10-5-6-12(19(20)21)8-13(10)17-9-14-11(2)22-16(18-14)15-4-3-7-23-15/h3-8,17H,9H2,1-2H3
InChIKeyRXHZZNBICMBXAZ-UHFFFAOYSA-N
XLogP4.54
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
CID 78833686
2,3-dimethyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
CID 78833688
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 41479471
2-(difluoromethoxy)-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
CID 78833758
N-[2-[(2-methyl-5-nitroanilino)methyl]thiophen-3-yl]acetamide
CID 66385553
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline
CID 62747454
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
3-methyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468711
4-fluoro-3-methyl-N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]benzenesulfonamide
CID 110415497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?
The IUPAC name of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline (CID 78833748) is 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?
The canonical SMILES for 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1nc(-c2cccs2)oc1C.
What is the InChIKey of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?
The InChIKey is RXHZZNBICMBXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-5-6-12(19(20)21)8-13(10)17-9-14-11(2)22-16(18-14)15-4-3-7-23-15/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline?
2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline has a molecular weight of 329.38 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 78833748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).