4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid

C12H17N3O3S — CID 113310364

IUPAC4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2cnsn2)(C(=O)O)CC1
InChIInChI=1S/C12H17N3O3S/c1-8-2-4-12(5-3-8,11(17)18)7-13-10(16)9-6-14-19-15-9/h6,8H,2-5,7H2,1H3,(H,13,16)(H,17,18)
InChIKeyCRSGGUGBTNSNEC-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.55
Rot. Bonds4

About 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 113310364) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID113310364
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)c2cnsn2)(C(=O)O)CC1
InChIInChI=1S/C12H17N3O3S/c1-8-2-4-12(5-3-8,11(17)18)7-13-10(16)9-6-14-19-15-9/h6,8H,2-5,7H2,1H3,(H,13,16)(H,17,18)
InChIKeyCRSGGUGBTNSNEC-UHFFFAOYSA-N
XLogP1.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(4-chloropyridine-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440851
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 112699813
4-methyl-1-[[(4-methyl-1,2-oxazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440980
4-methyl-1-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440888
1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440865
1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440820
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440961
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103400251
1-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443035
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310356

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid (CID 113310364) is 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)c2cnsn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CRSGGUGBTNSNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-2-4-12(5-3-8,11(17)18)7-13-10(16)9-6-14-19-15-9/h6,8H,2-5,7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113310364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).