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

C20H20FN3O3S — CID 9087856

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESO=C(NCc1ccccc1F)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20FN3O3S/c21-16-9-3-1-7-14(16)13-22-20(25)17-10-5-6-12-24(17)19-15-8-2-4-11-18(15)28(26,27)23-19/h1-4,7-9,11,17H,5-6,10,12-13H2,(H,22,25)/t17-/m0/s1
InChIKeyHKRJYWSBHNDAED-KRWDZBQOSA-N
MW401.46 g/mol
LogP2.45
Rot. Bonds3

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

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide (PubChem CID 9087856) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide
PubChem CID9087856
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESO=C(NCc1ccccc1F)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20FN3O3S/c21-16-9-3-1-7-14(16)13-22-20(25)17-10-5-6-12-24(17)19-15-8-2-4-11-18(15)28(26,27)23-19/h1-4,7-9,11,17H,5-6,10,12-13H2,(H,22,25)/t17-/m0/s1
InChIKeyHKRJYWSBHNDAED-KRWDZBQOSA-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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Related Compounds

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
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]piperidine-2-carboxamide
CID 52941613
N-[3-[cyclopentyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]-4-fluorobenzamide
CID 52942698
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylpiperidine-2-carboxamide
CID 52944866
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide
CID 52946334

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide (CID 9087856) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide is O=C(NCc1ccccc1F)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide?
The InChIKey is HKRJYWSBHNDAED-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-16-9-3-1-7-14(16)13-22-20(25)17-10-5-6-12-24(17)19-15-8-2-4-11-18(15)28(26,27)23-19/h1-4,7-9,11,17H,5-6,10,12-13H2,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-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 (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-fluorophenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 9087856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).