2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C13H22N4O3S2 — CID 133494942

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H22N4O3S2/c1-13(2,3)11-15-12(21-16-11)17(4)7-10(18)14-9-5-6-22(19,20)8-9/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyLQVVMGLSQVJYPZ-UHFFFAOYSA-N
MW346.48 g/mol
LogP0.58
Rot. Bonds4

About 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 133494942) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID133494942
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H22N4O3S2/c1-13(2,3)11-15-12(21-16-11)17(4)7-10(18)14-9-5-6-22(19,20)8-9/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyLQVVMGLSQVJYPZ-UHFFFAOYSA-N
XLogP0.58
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

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Related Compounds

4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61232030
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47107220
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838279
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetamide
CID 51097200
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 124835337
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 133494942) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is LQVVMGLSQVJYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-13(2,3)11-15-12(21-16-11)17(4)7-10(18)14-9-5-6-22(19,20)8-9/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 346.48 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 133494942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).