N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide

C13H12N4O3S — CID 1246384

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C13H12N4O3S/c18-11(7-8-1-5-10(6-2-8)17(19)20)14-13-16-15-12(21-13)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,14,16,18)
InChIKeyPLBLISDVQFHRLC-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.50
Rot. Bonds5

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 1246384) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide
PubChem CID1246384
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C13H12N4O3S/c18-11(7-8-1-5-10(6-2-8)17(19)20)14-13-16-15-12(21-13)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,14,16,18)
InChIKeyPLBLISDVQFHRLC-UHFFFAOYSA-N
XLogP2.50
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.50
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-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide (CID 1246384) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is PLBLISDVQFHRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-11(7-8-1-5-10(6-2-8)17(19)20)14-13-16-15-12(21-13)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,14,16,18).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 304.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 1246384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).