ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

C14H21N3O3S — CID 163368405

IUPACethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cnc(NC(C)=O)s2)C1
InChIInChI=1S/C14H21N3O3S/c1-3-20-13(19)11-5-4-6-17(8-11)9-12-7-15-14(21-12)16-10(2)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)
InChIKeyLNKFYISDRRYJDT-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.88
Rot. Bonds5

About ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 163368405) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
PubChem CID163368405
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cnc(NC(C)=O)s2)C1
InChIInChI=1S/C14H21N3O3S/c1-3-20-13(19)11-5-4-6-17(8-11)9-12-7-15-14(21-12)16-10(2)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)
InChIKeyLNKFYISDRRYJDT-UHFFFAOYSA-N
XLogP1.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (CID 163368405) is ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cnc(NC(C)=O)s2)C1.
What is the InChIKey of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is LNKFYISDRRYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-13(19)11-5-4-6-17(8-11)9-12-7-15-14(21-12)16-10(2)18/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 163368405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).