N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide

C16H20N4O4S — CID 84561201

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide
SMILESCC(C)Cc1nnc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H20N4O4S/c1-11(2)10-15-18-19-16(25-15)17-14(21)8-5-9-24-13-7-4-3-6-12(13)20(22)23/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19,21)
InChIKeyZXEJDMRYQKBZAJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.44
Rot. Bonds9

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide (PubChem CID 84561201) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide
PubChem CID84561201
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide
SMILESCC(C)Cc1nnc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H20N4O4S/c1-11(2)10-15-18-19-16(25-15)17-14(21)8-5-9-24-13-7-4-3-6-12(13)20(22)23/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19,21)
InChIKeyZXEJDMRYQKBZAJ-UHFFFAOYSA-N
XLogP3.44
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
2-ethoxy-N-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 51237499
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 16548028
2-(2-methoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3388491
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483
N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-naphthalen-1-ylbutanediamide
CID 1399795

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide (CID 84561201) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide is CC(C)Cc1nnc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
The InChIKey is ZXEJDMRYQKBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-11(2)10-15-18-19-16(25-15)17-14(21)8-5-9-24-13-7-4-3-6-12(13)20(22)23/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19,21).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide has a molecular weight of 364.43 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84561201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).