2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid

C14H22N2O2S — CID 39159849

IUPAC2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CCc1nc(CC(=O)O)cs1)C1CCCCC1
InChIInChI=1S/C14H22N2O2S/c1-16(12-5-3-2-4-6-12)8-7-13-15-11(10-19-13)9-14(17)18/h10,12H,2-9H2,1H3,(H,17,18)
InChIKeyPUMQHGWRMNVNCI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159849) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159849
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CCc1nc(CC(=O)O)cs1)C1CCCCC1
InChIInChI=1S/C14H22N2O2S/c1-16(12-5-3-2-4-6-12)8-7-13-15-11(10-19-13)9-14(17)18/h10,12H,2-9H2,1H3,(H,17,18)
InChIKeyPUMQHGWRMNVNCI-UHFFFAOYSA-N
XLogP2.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid (CID 39159849) is 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid is CN(CCc1nc(CC(=O)O)cs1)C1CCCCC1.
What is the InChIKey of 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PUMQHGWRMNVNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-16(12-5-3-2-4-6-12)8-7-13-15-11(10-19-13)9-14(17)18/h10,12H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 282.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).