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

C15H18N4O4S2 — CID 2072579

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
SMILESCCCCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C15H18N4O4S2/c1-3-4-7-24-15-18-17-14(25-15)16-13(20)9-23-12-6-5-11(19(21)22)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17,20)
InChIKeyZXGLDKCSIWBMHG-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.66
Rot. Bonds9

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

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide (PubChem CID 2072579) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
PubChem CID2072579
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
SMILESCCCCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C15H18N4O4S2/c1-3-4-7-24-15-18-17-14(25-15)16-13(20)9-23-12-6-5-11(19(21)22)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17,20)
InChIKeyZXGLDKCSIWBMHG-UHFFFAOYSA-N
XLogP3.66
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217404
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406712
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406713
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218424
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697572
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 30359775
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218080

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide (CID 2072579) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide is CCCCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
The InChIKey is ZXGLDKCSIWBMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-3-4-7-24-15-18-17-14(25-15)16-13(20)9-23-12-6-5-11(19(21)22)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17,20).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide has a molecular weight of 382.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 2072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).