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

C13H19N3O3S — CID 63124953

IUPAC1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(=O)Nc1nc(CN2CCC(C)(C(=O)O)CC2)cs1
InChIInChI=1S/C13H19N3O3S/c1-9(17)14-12-15-10(8-20-12)7-16-5-3-13(2,4-6-16)11(18)19/h8H,3-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyFPGWQGREJQRHOH-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.79
Rot. Bonds4

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

1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124953) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63124953
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(=O)Nc1nc(CN2CCC(C)(C(=O)O)CC2)cs1
InChIInChI=1S/C13H19N3O3S/c1-9(17)14-12-15-10(8-20-12)7-16-5-3-13(2,4-6-16)11(18)19/h8H,3-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyFPGWQGREJQRHOH-UHFFFAOYSA-N
XLogP1.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.79
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-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid (CID 63124953) is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid is CC(=O)Nc1nc(CN2CCC(C)(C(=O)O)CC2)cs1.
What is the InChIKey of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is FPGWQGREJQRHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(17)14-12-15-10(8-20-12)7-16-5-3-13(2,4-6-16)11(18)19/h8H,3-7H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.79, 4 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-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).