N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C12H16N8O4S2 — CID 2016945

IUPACN-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(CCN(CCc2nnc(NC(C)=O)s2)[N+](=O)[O-])s1
InChIInChI=1S/C12H16N8O4S2/c1-7(21)13-11-17-15-9(25-11)3-5-19(20(23)24)6-4-10-16-18-12(26-10)14-8(2)22/h3-6H2,1-2H3,(H,13,17,21)(H,14,18,22)
InChIKeyCDHMYDDRYQILLE-UHFFFAOYSA-N
MW400.45 g/mol
LogP0.59
Rot. Bonds9

About N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2016945) has the molecular formula C12H16N8O4S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2016945
Molecular FormulaC12H16N8O4S2
Molecular Weight400.45 g/mol
Exact Mass400.07
IUPAC NameN-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(CCN(CCc2nnc(NC(C)=O)s2)[N+](=O)[O-])s1
InChIInChI=1S/C12H16N8O4S2/c1-7(21)13-11-17-15-9(25-11)3-5-19(20(23)24)6-4-10-16-18-12(26-10)14-8(2)22/h3-6H2,1-2H3,(H,13,17,21)(H,14,18,22)
InChIKeyCDHMYDDRYQILLE-UHFFFAOYSA-N
XLogP0.59
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2008219
N-(5-but-3-ynyl-1,3,4-thiadiazol-2-yl)acetamide
CID 174996359
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
2-(5-acetamido-1,3,4-thiadiazol-2-yl)acetamide
CID 175551949
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
ethyl 5-(5-acetamido-1,3,4-thiadiazol-2-yl)pentanoate
CID 144633513
N-[5-[2-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71946087
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
N-[5-[2-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2039486
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 82176467
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 2016945) is N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(CCN(CCc2nnc(NC(C)=O)s2)[N+](=O)[O-])s1.
What is the InChIKey of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CDHMYDDRYQILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O4S2/c1-7(21)13-11-17-15-9(25-11)3-5-19(20(23)24)6-4-10-16-18-12(26-10)14-8(2)22/h3-6H2,1-2H3,(H,13,17,21)(H,14,18,22).
What are the key properties of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2016945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).