2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid

C13H17F3N4O2S — CID 122061269

IUPAC2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)11-18-19-12(23-11)17-8-3-9(4-8)20(6-10(21)22)5-7-1-2-7/h7-9H,1-6H2,(H,17,19)(H,21,22)
InChIKeyFKNDAUDCXFBSCV-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.30
Rot. Bonds7

About 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061269) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061269
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)11-18-19-12(23-11)17-8-3-9(4-8)20(6-10(21)22)5-7-1-2-7/h7-9H,1-6H2,(H,17,19)(H,21,22)
InChIKeyFKNDAUDCXFBSCV-UHFFFAOYSA-N
XLogP2.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122061269) is 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is FKNDAUDCXFBSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c14-13(15,16)11-18-19-12(23-11)17-8-3-9(4-8)20(6-10(21)22)5-7-1-2-7/h7-9H,1-6H2,(H,17,19)(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).