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

C13H18N2O3S — CID 55235018

IUPAC3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cscn1)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H18N2O3S/c1-15(6-11-7-19-8-14-11)12(16)9-3-2-4-10(5-9)13(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyBUNJVBFMJKVDMS-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.99
Rot. Bonds4

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

3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 55235018) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID55235018
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cscn1)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H18N2O3S/c1-15(6-11-7-19-8-14-11)12(16)9-3-2-4-10(5-9)13(17)18/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyBUNJVBFMJKVDMS-UHFFFAOYSA-N
XLogP1.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 55235018) is 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1cscn1)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BUNJVBFMJKVDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-15(6-11-7-19-8-14-11)12(16)9-3-2-4-10(5-9)13(17)18/h7-10H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55235018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).