4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid

C14H22N2O2S — CID 79531811

IUPAC4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ncsc1CCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-13(19-9-16-10)6-7-15-8-11-2-4-12(5-3-11)14(17)18/h9,11-12,15H,2-8H2,1H3,(H,17,18)
InChIKeyQAOFGOLYJIXLJT-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.47
Rot. Bonds6

About 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79531811) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79531811
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ncsc1CCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-13(19-9-16-10)6-7-15-8-11-2-4-12(5-3-11)14(17)18/h9,11-12,15H,2-8H2,1H3,(H,17,18)
InChIKeyQAOFGOLYJIXLJT-UHFFFAOYSA-N
XLogP2.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]cyclohexane-1-carboxylic acid
CID 114451058
(3R,4R)-4-hydroxy-1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-3-carboxamide
CID 166616622
cis-(1R,3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319718
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192523
2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-en-1-amine
CID 114616804
1-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclopentan-1-ol
CID 65108787
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 62070805
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propylcyclohexan-1-amine
CID 62069776
3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]propane-1,2-diol
CID 66168458
2-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]propan-1-ol
CID 65035743
N-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 126987991
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-propylurea
CID 110747837

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 79531811) is 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ncsc1CCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QAOFGOLYJIXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-13(19-9-16-10)6-7-15-8-11-2-4-12(5-3-11)14(17)18/h9,11-12,15H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79531811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).