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

C20H20FN3O3S — CID 8560495

IUPAC(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20FN3O3S/c21-15-10-8-14(9-11-15)13-22-20(25)17-6-3-4-12-24(17)19-16-5-1-2-7-18(16)28(26,27)23-19/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,25)/t17-/m1/s1
InChIKeyCDEFDQRWHJKHFM-QGZVFWFLSA-N
MW401.46 g/mol
LogP2.45
Rot. Bonds3

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

(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide (PubChem CID 8560495) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
PubChem CID8560495
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20FN3O3S/c21-15-10-8-14(9-11-15)13-22-20(25)17-6-3-4-12-24(17)19-16-5-1-2-7-18(16)28(26,27)23-19/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,25)/t17-/m1/s1
InChIKeyCDEFDQRWHJKHFM-QGZVFWFLSA-N
XLogP2.45
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide (CID 8560495) is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide is O=C(NCc1ccc(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-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
The InChIKey is CDEFDQRWHJKHFM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-15-10-8-14(9-11-15)13-22-20(25)17-6-3-4-12-24(17)19-16-5-1-2-7-18(16)28(26,27)23-19/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,25)/t17-/m1/s1.
What are the key properties of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 2.45, 3 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-[(4-fluorophenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 8560495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).