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

C9H13N3O2S — CID 115445540

IUPAC1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1nsc(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C9H13N3O2S/c1-6-11-8(15-12-6)10-5-9(7(13)14)3-2-4-9/h2-5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyCSMFRNZWJUWWBX-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.51
Rot. Bonds4

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

1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445540) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445540
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1nsc(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C9H13N3O2S/c1-6-11-8(15-12-6)10-5-9(7(13)14)3-2-4-9/h2-5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyCSMFRNZWJUWWBX-UHFFFAOYSA-N
XLogP1.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclopentyl]methanol
CID 115360758
N-[(1-aminocyclobutyl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 103353974
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
4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid
CID 115438822
1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 166243260
1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 130619235
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 114449455
1-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309667
1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311074
1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 83213695
N-[(4-methoxythian-4-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 172899409

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445540) is 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid is Cc1nsc(NCC2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is CSMFRNZWJUWWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6-11-8(15-12-6)10-5-9(7(13)14)3-2-4-9/h2-5H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).