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

C14H22N3O4S+ — CID 5078470

IUPACethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cnc(NC(=O)OC)s2)CC1
InChIInChI=1S/C14H21N3O4S/c1-3-21-12(18)10-4-6-17(7-5-10)9-11-8-15-13(22-11)16-14(19)20-2/h8,10H,3-7,9H2,1-2H3,(H,15,16,19)/p+1
InChIKeyXSANVUJIBYURIF-UHFFFAOYSA-O
MW328.41 g/mol
LogP0.68
Rot. Bonds5

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

ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 5078470) has the molecular formula C14H22N3O4S+ and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID5078470
Molecular FormulaC14H22N3O4S+
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Nameethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cnc(NC(=O)OC)s2)CC1
InChIInChI=1S/C14H21N3O4S/c1-3-21-12(18)10-4-6-17(7-5-10)9-11-8-15-13(22-11)16-14(19)20-2/h8,10H,3-7,9H2,1-2H3,(H,15,16,19)/p+1
InChIKeyXSANVUJIBYURIF-UHFFFAOYSA-O
XLogP0.68
TPSA81.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate (CID 5078470) is ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2cnc(NC(=O)OC)s2)CC1.
What is the InChIKey of ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is XSANVUJIBYURIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O4S/c1-3-21-12(18)10-4-6-17(7-5-10)9-11-8-15-13(22-11)16-14(19)20-2/h8,10H,3-7,9H2,1-2H3,(H,15,16,19)/p+1.
What are the key properties of ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 5078470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).