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

C14H26N4O3S2 — CID 100547200

IUPACN-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCCCC[C@H](CC)CNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C14H26N4O3S2/c1-5-7-8-11(6-2)9-15-23(20,21)14-18-17-13(22-14)16-12(19)10(3)4/h10-11,15H,5-9H2,1-4H3,(H,16,17,19)/t11-/m0/s1
InChIKeyQTBBVCFNSKKHJG-NSHDSACASA-N
MW362.52 g/mol
LogP2.63
Rot. Bonds10

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

N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100547200) has the molecular formula C14H26N4O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID100547200
Molecular FormulaC14H26N4O3S2
Molecular Weight362.52 g/mol
Exact Mass362.14
IUPAC NameN-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCCCC[C@H](CC)CNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C14H26N4O3S2/c1-5-7-8-11(6-2)9-15-23(20,21)14-18-17-13(22-14)16-12(19)10(3)4/h10-11,15H,5-9H2,1-4H3,(H,16,17,19)/t11-/m0/s1
InChIKeyQTBBVCFNSKKHJG-NSHDSACASA-N
XLogP2.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.63
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]-2-methylpropanamide?
The IUPAC name of N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100547200) is N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CCCC[C@H](CC)CNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1.
What is the InChIKey of N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is QTBBVCFNSKKHJG-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N4O3S2/c1-5-7-8-11(6-2)9-15-23(20,21)14-18-17-13(22-14)16-12(19)10(3)4/h10-11,15H,5-9H2,1-4H3,(H,16,17,19)/t11-/m0/s1.
What are the key properties of N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[[(2S)-2-ethylhexyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 362.52 g/mol, XLogP of 2.63, 10 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]-2-methylpropanamide is sourced from PubChem (CID 100547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).