5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid

C11H16F3N3O2S — CID 114449406

IUPAC5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid
SMILESCC(C)CC(CNc1nnc(C(F)(F)F)s1)CC(=O)O
InChIInChI=1S/C11H16F3N3O2S/c1-6(2)3-7(4-8(18)19)5-15-10-17-16-9(20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySNAWNYMCSABTQN-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.11
Rot. Bonds7

About 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid

5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid (PubChem CID 114449406) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid
PubChem CID114449406
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid
SMILESCC(C)CC(CNc1nnc(C(F)(F)F)s1)CC(=O)O
InChIInChI=1S/C11H16F3N3O2S/c1-6(2)3-7(4-8(18)19)5-15-10-17-16-9(20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySNAWNYMCSABTQN-UHFFFAOYSA-N
XLogP3.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid (CID 114449406) is 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid is CC(C)CC(CNc1nnc(C(F)(F)F)s1)CC(=O)O.
What is the InChIKey of 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid?
The InChIKey is SNAWNYMCSABTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-6(2)3-7(4-8(18)19)5-15-10-17-16-9(20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid?
5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid has a molecular weight of 311.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]hexanoic acid is sourced from PubChem (CID 114449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).