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

C17H20N4O4S — CID 1406713

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C17H20N4O4S/c1-11-9-13(21(23)24)7-8-14(11)25-10-15(22)18-17-20-19-16(26-17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,20,22)
InChIKeyZYSZYBXUOSSZDH-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.82
Rot. Bonds6

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

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide (PubChem CID 1406713) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
PubChem CID1406713
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C17H20N4O4S/c1-11-9-13(21(23)24)7-8-14(11)25-10-15(22)18-17-20-19-16(26-17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,20,22)
InChIKeyZYSZYBXUOSSZDH-UHFFFAOYSA-N
XLogP3.82
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406712
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072579
2-(2-bromo-4-phenylphenoxy)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178697
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 16572065
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
N-(2,4-dimethylphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406594
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406701
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406605
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
CID 19191037

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide (CID 1406713) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide is Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
The InChIKey is ZYSZYBXUOSSZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-11-9-13(21(23)24)7-8-14(11)25-10-15(22)18-17-20-19-16(26-17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,18,20,22).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide has a molecular weight of 376.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 1406713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).