1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H20N2O2S — CID 55055410

IUPAC1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cscn1)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-15(7-11-8-18-10-14-11)9-13(12(16)17)5-3-2-4-6-13/h8,10H,2-7,9H2,1H3,(H,16,17)
InChIKeyULDDRKOFSWNMMZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.61
Rot. Bonds5

About 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 55055410) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID55055410
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cscn1)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-15(7-11-8-18-10-14-11)9-13(12(16)17)5-3-2-4-6-13/h8,10H,2-7,9H2,1H3,(H,16,17)
InChIKeyULDDRKOFSWNMMZ-UHFFFAOYSA-N
XLogP2.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 55055410) is 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid is CN(Cc1cscn1)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ULDDRKOFSWNMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15(7-11-8-18-10-14-11)9-13(12(16)17)5-3-2-4-6-13/h8,10H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55055410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).