N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide

C22H29N3O3S — CID 46390618

IUPACN-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(C(=O)C2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H29N3O3S/c26-20(23-16-7-3-1-2-4-8-16)15-11-13-25(14-12-15)22(28)19-21(27)24-17-9-5-6-10-18(17)29-19/h5-6,9-10,15-16,19H,1-4,7-8,11-14H2,(H,23,26)(H,24,27)
InChIKeyBXUPQTXPYFGGSP-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.18
Rot. Bonds3

About N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide

N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 46390618) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
PubChem CID46390618
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(C(=O)C2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H29N3O3S/c26-20(23-16-7-3-1-2-4-8-16)15-11-13-25(14-12-15)22(28)19-21(27)24-17-9-5-6-10-18(17)29-19/h5-6,9-10,15-16,19H,1-4,7-8,11-14H2,(H,23,26)(H,24,27)
InChIKeyBXUPQTXPYFGGSP-UHFFFAOYSA-N
XLogP3.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.18
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

1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 92883443
N-(4-methylphenyl)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883431
N-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
N-[(4-bromophenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390708
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668
N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883320
(3R)-N-[(4-fluorophenyl)methyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896570
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92883468
N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
CID 50832304
(3S)-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 92896575
(3R)-N-(4-methoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896508

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide (CID 46390618) is N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is O=C(NC1CCCCCC1)C1CCN(C(=O)C2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is BXUPQTXPYFGGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-20(23-16-7-3-1-2-4-8-16)15-11-13-25(14-12-15)22(28)19-21(27)24-17-9-5-6-10-18(17)29-19/h5-6,9-10,15-16,19H,1-4,7-8,11-14H2,(H,23,26)(H,24,27).
What are the key properties of N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide?
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 46390618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).