(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide

C22H22FN3O3S — CID 92896570

IUPAC(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1CCCN(C(=O)[C@@H]2Sc3ccccc3NC2=O)C1
InChIInChI=1S/C22H22FN3O3S/c23-16-9-7-14(8-10-16)12-24-20(27)15-4-3-11-26(13-15)22(29)19-21(28)25-17-5-1-2-6-18(17)30-19/h1-2,5-10,15,19H,3-4,11-13H2,(H,24,27)(H,25,28)/t15-,19-/m1/s1
InChIKeyRFJJBMVQIKVNCC-DNVCBOLYSA-N
MW427.50 g/mol
LogP2.79
Rot. Bonds4

About (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide

(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 92896570) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
PubChem CID92896570
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1CCCN(C(=O)[C@@H]2Sc3ccccc3NC2=O)C1
InChIInChI=1S/C22H22FN3O3S/c23-16-9-7-14(8-10-16)12-24-20(27)15-4-3-11-26(13-15)22(29)19-21(28)25-17-5-1-2-6-18(17)30-19/h1-2,5-10,15,19H,3-4,11-13H2,(H,24,27)(H,25,28)/t15-,19-/m1/s1
InChIKeyRFJJBMVQIKVNCC-DNVCBOLYSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883468
(3S)-N-[(2-methoxyphenyl)methyl]-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896565
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708
(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896584
(3S)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896585
(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593
(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896508
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
(3S)-1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94082445
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50804043
N-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344209

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide (CID 92896570) is (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(C(=O)[C@@H]2Sc3ccccc3NC2=O)C1.
What is the InChIKey of (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is RFJJBMVQIKVNCC-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-16-9-7-14(8-10-16)12-24-20(27)15-4-3-11-26(13-15)22(29)19-21(28)25-17-5-1-2-6-18(17)30-19/h1-2,5-10,15,19H,3-4,11-13H2,(H,24,27)(H,25,28)/t15-,19-/m1/s1.
What are the key properties of (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide?
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92896570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).