N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

C14H18N4O4S — CID 111441956

IUPACN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C14H18N4O4S/c1-10-16-12(18(21)22)8-17(10)6-5-13(19)15-9-14(2,20)11-4-3-7-23-11/h3-4,7-8,20H,5-6,9H2,1-2H3,(H,15,19)
InChIKeyIGVGPAFCLYDZGJ-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.58
Rot. Bonds7

About N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (PubChem CID 111441956) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
PubChem CID111441956
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C14H18N4O4S/c1-10-16-12(18(21)22)8-17(10)6-5-13(19)15-9-14(2,20)11-4-3-7-23-11/h3-4,7-8,20H,5-6,9H2,1-2H3,(H,15,19)
InChIKeyIGVGPAFCLYDZGJ-UHFFFAOYSA-N
XLogP1.58
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (CID 111441956) is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is Cc1nc([N+](=O)[O-])cn1CCC(=O)NCC(C)(O)c1cccs1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The InChIKey is IGVGPAFCLYDZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-10-16-12(18(21)22)8-17(10)6-5-13(19)15-9-14(2,20)11-4-3-7-23-11/h3-4,7-8,20H,5-6,9H2,1-2H3,(H,15,19).
What are the key properties of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide has a molecular weight of 338.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 111441956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).