2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H14N4O4S2 — CID 19217404

IUPAC2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O4S2/c1-2-7-22-13-16-15-12(23-13)14-11(18)8-21-10-5-3-9(4-6-10)17(19)20/h3-6H,2,7-8H2,1H3,(H,14,15,18)
InChIKeyORIAYUBSSAZCJU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.97
Rot. Bonds8

About 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19217404) has the molecular formula C13H14N4O4S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID19217404
Molecular FormulaC13H14N4O4S2
Molecular Weight354.41 g/mol
Exact Mass354.05
IUPAC Name2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O4S2/c1-2-7-22-13-16-15-12(23-13)14-11(18)8-21-10-5-3-9(4-6-10)17(19)20/h3-6H,2,7-8H2,1H3,(H,14,15,18)
InChIKeyORIAYUBSSAZCJU-UHFFFAOYSA-N
XLogP2.97
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791694
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072579
2-(3-methyl-4-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218351
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218424
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 52893411
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
2-(2-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218388
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19217404) is 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ORIAYUBSSAZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S2/c1-2-7-22-13-16-15-12(23-13)14-11(18)8-21-10-5-3-9(4-6-10)17(19)20/h3-6H,2,7-8H2,1H3,(H,14,15,18).
What are the key properties of 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19217404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).