2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

C14H22N2O2S — CID 82069204

IUPAC2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCc1nc(CC(=O)O)c(CN2CCC(C)CC2)s1
InChIInChI=1S/C14H22N2O2S/c1-3-13-15-11(8-14(17)18)12(19-13)9-16-6-4-10(2)5-7-16/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyYBHPXHCUNQPYGT-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.56
Rot. Bonds5

About 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82069204) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82069204
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCc1nc(CC(=O)O)c(CN2CCC(C)CC2)s1
InChIInChI=1S/C14H22N2O2S/c1-3-13-15-11(8-14(17)18)12(19-13)9-16-6-4-10(2)5-7-16/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyYBHPXHCUNQPYGT-UHFFFAOYSA-N
XLogP2.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068983
2-[4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82430560
2-[2-methyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82069285
2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068919
2-[5-(diethylaminomethyl)-2-ethyl-1,3-thiazol-4-yl]acetic acid
CID 82069250
2-[2-[(3-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]acetic acid
CID 82432991
2-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82437854
2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 93216273
3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
CID 82435312
2-[5-[(dipropylamino)methyl]-2-ethyl-1,3-thiazol-4-yl]acetic acid
CID 82069200
(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433017
5-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 82069040

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (CID 82069204) is 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is CCc1nc(CC(=O)O)c(CN2CCC(C)CC2)s1.
What is the InChIKey of 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YBHPXHCUNQPYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-13-15-11(8-14(17)18)12(19-13)9-16-6-4-10(2)5-7-16/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 282.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).