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

C15H18N4O3S — CID 897696

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
SMILESCC(C)(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C15H18N4O3S/c1-15(2,3)9-13-17-18-14(23-13)16-12(20)8-10-4-6-11(7-5-10)19(21)22/h4-7H,8-9H2,1-3H3,(H,16,18,20)
InChIKeyPUTXXNLFZLRIFV-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.22
Rot. Bonds5

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

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 897696) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
PubChem CID897696
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
SMILESCC(C)(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C15H18N4O3S/c1-15(2,3)9-13-17-18-14(23-13)16-12(20)8-10-4-6-11(7-5-10)19(21)22/h4-7H,8-9H2,1-3H3,(H,16,18,20)
InChIKeyPUTXXNLFZLRIFV-UHFFFAOYSA-N
XLogP3.22
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.22
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 N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide (CID 897696) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide is CC(C)(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is PUTXXNLFZLRIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-15(2,3)9-13-17-18-14(23-13)16-12(20)8-10-4-6-11(7-5-10)19(21)22/h4-7H,8-9H2,1-3H3,(H,16,18,20).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 334.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 897696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).