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

C12H19N3O2S — CID 65209475

IUPAC2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid
SMILESCc1nnc(NCC2(CC(=O)O)CCCCC2)s1
InChIInChI=1S/C12H19N3O2S/c1-9-14-15-11(18-9)13-8-12(7-10(16)17)5-3-2-4-6-12/h2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyREAKKAJRIFEJTL-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.68
Rot. Bonds5

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

2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid (PubChem CID 65209475) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid
PubChem CID65209475
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid
SMILESCc1nnc(NCC2(CC(=O)O)CCCCC2)s1
InChIInChI=1S/C12H19N3O2S/c1-9-14-15-11(18-9)13-8-12(7-10(16)17)5-3-2-4-6-12/h2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyREAKKAJRIFEJTL-UHFFFAOYSA-N
XLogP2.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid (CID 65209475) is 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid is Cc1nnc(NCC2(CC(=O)O)CCCCC2)s1.
What is the InChIKey of 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid?
The InChIKey is REAKKAJRIFEJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9-14-15-11(18-9)13-8-12(7-10(16)17)5-3-2-4-6-12/h2-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid?
2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 65209475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).