ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate

C16H18F2N2O4S2 — CID 2316940

IUPACethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18F2N2O4S2/c1-2-24-14(21)11-7-9-20(10-8-11)26(22,23)16(17,18)15-19-12-5-3-4-6-13(12)25-15/h3-6,11H,2,7-10H2,1H3
InChIKeyTXBMXXMUNIGHPA-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.95
Rot. Bonds5

About ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate (PubChem CID 2316940) has the molecular formula C16H18F2N2O4S2 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
PubChem CID2316940
Molecular FormulaC16H18F2N2O4S2
Molecular Weight404.46 g/mol
Exact Mass404.07
IUPAC Nameethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H18F2N2O4S2/c1-2-24-14(21)11-7-9-20(10-8-11)26(22,23)16(17,18)15-19-12-5-3-4-6-13(12)25-15/h3-6,11H,2,7-10H2,1H3
InChIKeyTXBMXXMUNIGHPA-UHFFFAOYSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzo[d]thiazol-2-ylmethyl 1-(1,1-dioxidobenzo[d]isothiazol-3-yl)piperidine-4-carboxylate
CID 2570816
1-Thiophen-2-ylsulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 2999008
Ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 3241379
4-[(2-Benzothiazolyl)carbonyl]-1-piperidineacetic acid, methyl ester
CID 15337461
2-[1-(2-Fluorobenzenesulfonyl)piperidin-4-YL]-1,3-benzothiazole
CID 1430696
2-[1-(3-Fluorobenzenesulfonyl)piperidin-4-YL]-1,3-benzothiazole
CID 1430704
1,3-Benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
Ethyl 4-[[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]butanoate
CID 7998057
2-(1-Ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole
CID 1429988
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2380071
1,3-Benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2399569
Ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 4315591

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate (CID 2316940) is ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is TXBMXXMUNIGHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4S2/c1-2-24-14(21)11-7-9-20(10-8-11)26(22,23)16(17,18)15-19-12-5-3-4-6-13(12)25-15/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2316940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).