(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide

C21H22FN3O3S — CID 9080793

IUPAC(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H22FN3O3S/c22-16-10-8-15(9-11-16)12-13-23-21(26)18-6-3-4-14-25(18)20-17-5-1-2-7-19(17)29(27,28)24-20/h1-2,5,7-11,18H,3-4,6,12-14H2,(H,23,26)/t18-/m1/s1
InChIKeyXHLQROORBZKNBV-GOSISDBHSA-N
MW415.49 g/mol
LogP2.49
Rot. Bonds4

About (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide

(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide (PubChem CID 9080793) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
PubChem CID9080793
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H22FN3O3S/c22-16-10-8-15(9-11-16)12-13-23-21(26)18-6-3-4-14-25(18)20-17-5-1-2-7-19(17)29(27,28)24-20/h1-2,5,7-11,18H,3-4,6,12-14H2,(H,23,26)/t18-/m1/s1
InChIKeyXHLQROORBZKNBV-GOSISDBHSA-N
XLogP2.49
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Tapap
CID 133476
3-[(2s)-2-{[(4-Methylphenyl)sulfonyl]amino}-3-Oxo-3-Piperidin-1-Ylpropyl]benzenecarboximidamide
CID 447889
Piperidine, 1-(3-(3-(aminoiminomethyl)phenyl)-2-(((4-methylphenyl)sulfonyl)amino)-1-oxopropyl)-
CID 126363
4-[(2s)-2-{[(4-Methylphenyl)sulfonyl]amino}-3-Oxo-3-(Piperidin-1-Yl)propyl]benzene-1-Carboximidamide
CID 445429
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
CID 742754
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 9325508
1-(4-Fluorobenzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 16024616
N-[(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 16024620
1-(benzenesulfonyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperidine-2-carboxamide
CID 45488219
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-[(4-fluorophenyl)sulfonyl]-N~2~-(2-methylbenzyl)-2-piperidinecarboxamide
CID 16024650

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide (CID 9080793) is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide is O=C(NCCc1ccc(F)cc1)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide?
The InChIKey is XHLQROORBZKNBV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c22-16-10-8-15(9-11-16)12-13-23-21(26)18-6-3-4-14-25(18)20-17-5-1-2-7-19(17)29(27,28)24-20/h1-2,5,7-11,18H,3-4,6,12-14H2,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide?
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 9080793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).