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

C13H22N4O2S — CID 122061829

IUPAC2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nnc(C(C)C)s2)C1
InChIInChI=1S/C13H22N4O2S/c1-4-17(7-11(18)19)10-5-9(6-10)14-13-16-15-12(20-13)8(2)3/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyHDKQNMCUYHVGNZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.01
Rot. Bonds7

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

2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061829) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122061829
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nnc(C(C)C)s2)C1
InChIInChI=1S/C13H22N4O2S/c1-4-17(7-11(18)19)10-5-9(6-10)14-13-16-15-12(20-13)8(2)3/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyHDKQNMCUYHVGNZ-UHFFFAOYSA-N
XLogP2.01
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid (CID 122061829) is 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2nnc(C(C)C)s2)C1.
What is the InChIKey of 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is HDKQNMCUYHVGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-17(7-11(18)19)10-5-9(6-10)14-13-16-15-12(20-13)8(2)3/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19).
What are the key properties of 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).