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

C9H10F3N3O2S — CID 114449455

IUPAC1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNc2nnc(C(F)(F)F)s2)CCC1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)5-14-15-7(18-5)13-4-8(6(16)17)2-1-3-8/h1-4H2,(H,13,15)(H,16,17)
InChIKeyDMZAFFAPBCASLW-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.22
Rot. Bonds4

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

1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 114449455) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID114449455
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNc2nnc(C(F)(F)F)s2)CCC1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)5-14-15-7(18-5)13-4-8(6(16)17)2-1-3-8/h1-4H2,(H,13,15)(H,16,17)
InChIKeyDMZAFFAPBCASLW-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
CID 114449454
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutan-1-ol
CID 114448526
1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111437559
2-[1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]ethanol
CID 114749641
4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
CID 114449710
[1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]methanol
CID 114448761
N-[(1-propan-2-ylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924706
5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanamide
CID 106238655
1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445540
4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
CID 114449330
1-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433243
1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436140

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid (CID 114449455) is 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNc2nnc(C(F)(F)F)s2)CCC1.
What is the InChIKey of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is DMZAFFAPBCASLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)5-14-15-7(18-5)13-4-8(6(16)17)2-1-3-8/h1-4H2,(H,13,15)(H,16,17).
What are the key properties of 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).