2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H17N5O3S2 — CID 100548695

IUPAC2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2cccnc2)s1
InChIInChI=1S/C13H17N5O3S2/c1-13(2,3)10(19)16-11-17-18-12(22-11)23(20,21)15-8-9-5-4-6-14-7-9/h4-7,15H,8H2,1-3H3,(H,16,17,19)
InChIKeyIRMGLQHUNUKIRK-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.40
Rot. Bonds5

About 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide

2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100548695) has the molecular formula C13H17N5O3S2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100548695
Molecular FormulaC13H17N5O3S2
Molecular Weight355.45 g/mol
Exact Mass355.08
IUPAC Name2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2cccnc2)s1
InChIInChI=1S/C13H17N5O3S2/c1-13(2,3)10(19)16-11-17-18-12(22-11)23(20,21)15-8-9-5-4-6-14-7-9/h4-7,15H,8H2,1-3H3,(H,16,17,19)
InChIKeyIRMGLQHUNUKIRK-UHFFFAOYSA-N
XLogP1.40
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100542061
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100566599
N-[5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100540250
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100769210
2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100648223
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100586107
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133199633
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100583010
N-[5-(thiophen-2-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110779516
2,2-dimethyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 695206

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100548695) is 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2cccnc2)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is IRMGLQHUNUKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S2/c1-13(2,3)10(19)16-11-17-18-12(22-11)23(20,21)15-8-9-5-4-6-14-7-9/h4-7,15H,8H2,1-3H3,(H,16,17,19).
What are the key properties of 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 355.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(pyridin-3-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100548695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).