2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H14N4O3S — CID 5077244

IUPAC2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H14N4O3S/c25-18(12-14-7-3-6-13-5-1-2-10-17(13)14)21-20-23-22-19(28-20)15-8-4-9-16(11-15)24(26)27/h1-11H,12H2,(H,21,23,25)
InChIKeyXYXYOXLGBHLKMR-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.45
Rot. Bonds5

About 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 5077244) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID5077244
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H14N4O3S/c25-18(12-14-7-3-6-13-5-1-2-10-17(13)14)21-20-23-22-19(28-20)15-8-4-9-16(11-15)24(26)27/h1-11H,12H2,(H,21,23,25)
InChIKeyXYXYOXLGBHLKMR-UHFFFAOYSA-N
XLogP4.45
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.45
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 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 5077244) is 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc2ccccc12)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XYXYOXLGBHLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-18(12-14-7-3-6-13-5-1-2-10-17(13)14)21-20-23-22-19(28-20)15-8-4-9-16(11-15)24(26)27/h1-11H,12H2,(H,21,23,25).
What are the key properties of 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 390.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 5077244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).