ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate

C14H22N3O3S+ — CID 6919349

IUPACethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cnc(NC(C)=O)s2)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-20-13(19)11-4-6-17(7-5-11)9-12-8-15-14(21-12)16-10(2)18/h8,11H,3-7,9H2,1-2H3,(H,15,16,18)/p+1
InChIKeyRYDMBHSDPORETC-UHFFFAOYSA-O
MW312.42 g/mol
LogP0.46
Rot. Bonds5

About ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6919349) has the molecular formula C14H22N3O3S+ and a molecular weight of 312.42 g/mol. Its IUPAC name is ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID6919349
Molecular FormulaC14H22N3O3S+
Molecular Weight312.42 g/mol
Exact Mass312.14
IUPAC Nameethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cnc(NC(C)=O)s2)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-20-13(19)11-4-6-17(7-5-11)9-12-8-15-14(21-12)16-10(2)18/h8,11H,3-7,9H2,1-2H3,(H,15,16,18)/p+1
InChIKeyRYDMBHSDPORETC-UHFFFAOYSA-O
XLogP0.46
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate (CID 6919349) is ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2cnc(NC(C)=O)s2)CC1.
What is the InChIKey of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is RYDMBHSDPORETC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-13(19)11-4-6-17(7-5-11)9-12-8-15-14(21-12)16-10(2)18/h8,11H,3-7,9H2,1-2H3,(H,15,16,18)/p+1.
What are the key properties of ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 312.42 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6919349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).