3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C13H19F3N4O2S — CID 55830840

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1nnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C13H19F3N4O2S/c1-6(2)5-8(21)17-9(7(3)4)10(22)18-12-20-19-11(23-12)13(14,15)16/h6-7,9H,5H2,1-4H3,(H,17,21)(H,18,20,22)
InChIKeyXKLZOBCRKDOWJH-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.68
Rot. Bonds6

About 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 55830840) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID55830840
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1nnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C13H19F3N4O2S/c1-6(2)5-8(21)17-9(7(3)4)10(22)18-12-20-19-11(23-12)13(14,15)16/h6-7,9H,5H2,1-4H3,(H,17,21)(H,18,20,22)
InChIKeyXKLZOBCRKDOWJH-UHFFFAOYSA-N
XLogP2.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 55830840) is 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)NC(C(=O)Nc1nnc(C(F)(F)F)s1)C(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is XKLZOBCRKDOWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c1-6(2)5-8(21)17-9(7(3)4)10(22)18-12-20-19-11(23-12)13(14,15)16/h6-7,9H,5H2,1-4H3,(H,17,21)(H,18,20,22).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 352.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 55830840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).