(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C27H33N3O3S — CID 92697020

IUPAC(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4C[C@H](C)C[C@@H](C)C4)cc3NC2=O)cc1
InChIInChI=1S/C27H33N3O3S/c1-18-13-19(2)17-30(16-18)12-4-11-28-26(31)21-7-10-24-23(15-21)29-27(32)25(34-24)14-20-5-8-22(33-3)9-6-20/h5-10,14-15,18-19H,4,11-13,16-17H2,1-3H3,(H,28,31)(H,29,32)/b25-14+/t18-,19-/m1/s1
InChIKeyKQEHRABQPQLMIM-QIHAAUELSA-N
MW479.65 g/mol
LogP4.88
Rot. Bonds7

About (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697020) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID92697020
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4C[C@H](C)C[C@@H](C)C4)cc3NC2=O)cc1
InChIInChI=1S/C27H33N3O3S/c1-18-13-19(2)17-30(16-18)12-4-11-28-26(31)21-7-10-24-23(15-21)29-27(32)25(34-24)14-20-5-8-22(33-3)9-6-20/h5-10,14-15,18-19H,4,11-13,16-17H2,1-3H3,(H,28,31)(H,29,32)/b25-14+/t18-,19-/m1/s1
InChIKeyKQEHRABQPQLMIM-QIHAAUELSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4227377
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5080168
(2E)-N-(3-butylsulfanylpropyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373829
2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3529954

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 92697020) is (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4C[C@H](C)C[C@@H](C)C4)cc3NC2=O)cc1.
What is the InChIKey of (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is KQEHRABQPQLMIM-QIHAAUELSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-18-13-19(2)17-30(16-18)12-4-11-28-26(31)21-7-10-24-23(15-21)29-27(32)25(34-24)14-20-5-8-22(33-3)9-6-20/h5-10,14-15,18-19H,4,11-13,16-17H2,1-3H3,(H,28,31)(H,29,32)/b25-14+/t18-,19-/m1/s1.
What are the key properties of (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).