1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid

C14H21N3O3S — CID 63126754

IUPAC1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2csc(NC(C)=O)n2)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-14(12(19)20)4-6-17(7-5-14)8-11-9-21-13(16-11)15-10(2)18/h9H,3-8H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyFITBBQAERAHTKV-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.18
Rot. Bonds5

About 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid

1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63126754) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63126754
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2csc(NC(C)=O)n2)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-14(12(19)20)4-6-17(7-5-14)8-11-9-21-13(16-11)15-10(2)18/h9H,3-8H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyFITBBQAERAHTKV-UHFFFAOYSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid (CID 63126754) is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2csc(NC(C)=O)n2)CC1.
What is the InChIKey of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is FITBBQAERAHTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-14(12(19)20)4-6-17(7-5-14)8-11-9-21-13(16-11)15-10(2)18/h9H,3-8H2,1-2H3,(H,19,20)(H,15,16,18).
What are the key properties of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).