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

C9H13N3O3S — CID 4634913

IUPAC2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCCC(C)(C)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N3O3S/c1-4-9(2,3)7(13)11-8-10-5-6(16-8)12(14)15/h5H,4H2,1-3H3,(H,10,11,13)
InChIKeyLYDRQFONFNNCDN-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.43
Rot. Bonds4

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

2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide (PubChem CID 4634913) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
PubChem CID4634913
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCCC(C)(C)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N3O3S/c1-4-9(2,3)7(13)11-8-10-5-6(16-8)12(14)15/h5H,4H2,1-3H3,(H,10,11,13)
InChIKeyLYDRQFONFNNCDN-UHFFFAOYSA-N
XLogP2.43
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.43
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

ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
(2R)-2-ethyl-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 7260906
N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770921
tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 175095293
3,5-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107980172
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
(2S)-2-amino-4-methyl-N-(5-nitro-1,3-thiazol-2-yl)pentanamide
CID 110482466
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
N-(1-methoxy-2-methylpropan-2-yl)-5-nitro-1,3-thiazol-2-amine
CID 102771057
1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 58817802

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide (CID 4634913) is 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide is CCC(C)(C)C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The InChIKey is LYDRQFONFNNCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-4-9(2,3)7(13)11-8-10-5-6(16-8)12(14)15/h5H,4H2,1-3H3,(H,10,11,13).
What are the key properties of 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide has a molecular weight of 243.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 4634913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).