3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide

C8H11N3O3S — CID 3810730

IUPAC3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCC(C)CC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H11N3O3S/c1-5(2)3-6(12)10-8-9-4-7(15-8)11(13)14/h4-5H,3H2,1-2H3,(H,9,10,12)
InChIKeyBWLCCIHERVQBCS-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.04
Rot. Bonds4

About 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide

3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide (PubChem CID 3810730) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
PubChem CID3810730
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCC(C)CC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H11N3O3S/c1-5(2)3-6(12)10-8-9-4-7(15-8)11(13)14/h4-5H,3H2,1-2H3,(H,9,10,12)
InChIKeyBWLCCIHERVQBCS-UHFFFAOYSA-N
XLogP2.04
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.04
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

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CID 3136329
N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 323571
N-(5-nitro-1,3-thiazol-2-yl)pentanamide
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N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide
CID 3555194
N-(5-nitro-1,3-thiazol-2-yl)-2-piperidin-1-ylacetamide
CID 4454937
2-(diethylamino)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 18822891
N-(5-nitro-1,3-thiazol-2-yl)hexadecanamide
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CID 126601235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide (CID 3810730) is 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide is CC(C)CC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The InChIKey is BWLCCIHERVQBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-5(2)3-6(12)10-8-9-4-7(15-8)11(13)14/h4-5H,3H2,1-2H3,(H,9,10,12).
What are the key properties of 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide has a molecular weight of 229.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 3810730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).