2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide

C12H18N4O2S2 — CID 834018

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
SMILESCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-8(17)13-11-15-16-12(20-11)19-7-10(18)14-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,18)(H,13,15,17)
InChIKeyQNYIFOXMMVBIHA-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.04
Rot. Bonds5

About 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide (PubChem CID 834018) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
PubChem CID834018
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
SMILESCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-8(17)13-11-15-16-12(20-11)19-7-10(18)14-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,18)(H,13,15,17)
InChIKeyQNYIFOXMMVBIHA-UHFFFAOYSA-N
XLogP2.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide (CID 834018) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide is CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide?
The InChIKey is QNYIFOXMMVBIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-8(17)13-11-15-16-12(20-11)19-7-10(18)14-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,18)(H,13,15,17).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide has a molecular weight of 314.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 834018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).