N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C12H22N4O3S2 — CID 100547180

IUPACN-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCC[C@H](CC)CNS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C12H22N4O3S2/c1-4-6-7-10(5-2)8-13-21(18,19)12-16-15-11(20-12)14-9(3)17/h10,13H,4-8H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyCSWVYQUDUSZCFQ-JTQLQIEISA-N
MW334.47 g/mol
LogP1.99
Rot. Bonds9

About N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100547180) has the molecular formula C12H22N4O3S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100547180
Molecular FormulaC12H22N4O3S2
Molecular Weight334.47 g/mol
Exact Mass334.11
IUPAC NameN-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCC[C@H](CC)CNS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C12H22N4O3S2/c1-4-6-7-10(5-2)8-13-21(18,19)12-16-15-11(20-12)14-9(3)17/h10,13H,4-8H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyCSWVYQUDUSZCFQ-JTQLQIEISA-N
XLogP1.99
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.99
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 N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 100547180) is N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CCCC[C@H](CC)CNS(=O)(=O)c1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CSWVYQUDUSZCFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4O3S2/c1-4-6-7-10(5-2)8-13-21(18,19)12-16-15-11(20-12)14-9(3)17/h10,13H,4-8H2,1-3H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 334.47 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100547180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).