N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide

C9H12N4O3S — CID 3555194

IUPACN-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H12N4O3S/c14-7(6-12-3-1-2-4-12)11-9-10-5-8(17-9)13(15)16/h5H,1-4,6H2,(H,10,11,14)
InChIKeyQLTUUPBHTGXLOY-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.09
Rot. Bonds4

About N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide

N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide (PubChem CID 3555194) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide
PubChem CID3555194
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H12N4O3S/c14-7(6-12-3-1-2-4-12)11-9-10-5-8(17-9)13(15)16/h5H,1-4,6H2,(H,10,11,14)
InChIKeyQLTUUPBHTGXLOY-UHFFFAOYSA-N
XLogP1.09
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide (CID 3555194) is N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide?
The InChIKey is QLTUUPBHTGXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c14-7(6-12-3-1-2-4-12)11-9-10-5-8(17-9)13(15)16/h5H,1-4,6H2,(H,10,11,14).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide?
N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide has a molecular weight of 256.29 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 3555194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).