N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide

C11H16F3N5O2S — CID 86987789

IUPACN-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H16F3N5O2S/c1-10(2,3)16-6(20)5-19(4)9(21)15-8-18-17-7(22-8)11(12,13)14/h5H2,1-4H3,(H,16,20)(H,15,18,21)
InChIKeyXBDXXBLEWMZTOY-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.94
Rot. Bonds3

About N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide

N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide (PubChem CID 86987789) has the molecular formula C11H16F3N5O2S and a molecular weight of 339.34 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide
PubChem CID86987789
Molecular FormulaC11H16F3N5O2S
Molecular Weight339.34 g/mol
Exact Mass339.10
IUPAC NameN-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H16F3N5O2S/c1-10(2,3)16-6(20)5-19(4)9(21)15-8-18-17-7(22-8)11(12,13)14/h5H2,1-4H3,(H,16,20)(H,15,18,21)
InChIKeyXBDXXBLEWMZTOY-UHFFFAOYSA-N
XLogP1.94
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide (CID 86987789) is N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide is CN(CC(=O)NC(C)(C)C)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide?
The InChIKey is XBDXXBLEWMZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2S/c1-10(2,3)16-6(20)5-19(4)9(21)15-8-18-17-7(22-8)11(12,13)14/h5H2,1-4H3,(H,16,20)(H,15,18,21).
What are the key properties of N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide?
N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide has a molecular weight of 339.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetamide is sourced from PubChem (CID 86987789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).