N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C13H22N4O3S2 — CID 100566496

IUPACN-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)NCC2CCCCC2)s1
InChIInChI=1S/C13H22N4O3S2/c1-9(2)11(18)15-12-16-17-13(21-12)22(19,20)14-8-10-6-4-3-5-7-10/h9-10,14H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyTVTMZDUNVQLSCG-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.99
Rot. Bonds6

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

N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100566496) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID100566496
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC NameN-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)NCC2CCCCC2)s1
InChIInChI=1S/C13H22N4O3S2/c1-9(2)11(18)15-12-16-17-13(21-12)22(19,20)14-8-10-6-4-3-5-7-10/h9-10,14H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyTVTMZDUNVQLSCG-UHFFFAOYSA-N
XLogP1.99
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
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-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100566496) is N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(S(=O)(=O)NCC2CCCCC2)s1.
What is the InChIKey of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is TVTMZDUNVQLSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-9(2)11(18)15-12-16-17-13(21-12)22(19,20)14-8-10-6-4-3-5-7-10/h9-10,14H,3-8H2,1-2H3,(H,15,16,18).
What are the key properties of N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 346.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 100566496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).