ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H25N4O3S+ — CID 8676891

IUPACethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC(c3nc4ccccc4s3)CC2)NC(=O)NC1
InChIInChI=1S/C20H24N4O3S/c1-2-27-19(25)14-11-21-20(26)23-16(14)12-24-9-7-13(8-10-24)18-22-15-5-3-4-6-17(15)28-18/h3-6,13H,2,7-12H2,1H3,(H2,21,23,26)/p+1
InChIKeyIROOHOQDZASGPP-UHFFFAOYSA-O
MW401.51 g/mol
LogP1.19
Rot. Bonds5

About ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8676891) has the molecular formula C20H25N4O3S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8676891
Molecular FormulaC20H25N4O3S+
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Nameethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC(c3nc4ccccc4s3)CC2)NC(=O)NC1
InChIInChI=1S/C20H24N4O3S/c1-2-27-19(25)14-11-21-20(26)23-16(14)12-24-9-7-13(8-10-24)18-22-15-5-3-4-6-17(15)28-18/h3-6,13H,2,7-12H2,1H3,(H2,21,23,26)/p+1
InChIKeyIROOHOQDZASGPP-UHFFFAOYSA-O
XLogP1.19
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
CID 8803002
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-methylazanium
CID 9048539
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
methyl 3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzoate
CID 9337126
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-1,3-benzothiazole
CID 9336654
N-(3-acetylphenyl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9337327
(2R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2499294
ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29395065
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 167937916
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8676891) is ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCC(c3nc4ccccc4s3)CC2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IROOHOQDZASGPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O3S/c1-2-27-19(25)14-11-21-20(26)23-16(14)12-24-9-7-13(8-10-24)18-22-15-5-3-4-6-17(15)28-18/h3-6,13H,2,7-12H2,1H3,(H2,21,23,26)/p+1.
What are the key properties of ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8676891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).