N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C27H32FN3O2S — CID 92657318

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)CN2C(=O)/C(=C/c3ccccc3F)Sc3ccccc32)C1
InChIInChI=1S/C27H32FN3O2S/c1-19-14-20(2)17-30(16-19)13-7-12-29-26(32)18-31-23-10-5-6-11-24(23)34-25(27(31)33)15-21-8-3-4-9-22(21)28/h3-6,8-11,15,19-20H,7,12-14,16-18H2,1-2H3,(H,29,32)/b25-15-/t19-,20+
InChIKeyHXNVGLQVDKZJJA-CSGQPYJXSA-N
MW481.64 g/mol
LogP4.79
Rot. Bonds7

About N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92657318) has the molecular formula C27H32FN3O2S and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID92657318
Molecular FormulaC27H32FN3O2S
Molecular Weight481.64 g/mol
Exact Mass481.22
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)CN2C(=O)/C(=C/c3ccccc3F)Sc3ccccc32)C1
InChIInChI=1S/C27H32FN3O2S/c1-19-14-20(2)17-30(16-19)13-7-12-29-26(32)18-31-23-10-5-6-11-24(23)34-25(27(31)33)15-21-8-3-4-9-22(21)28/h3-6,8-11,15,19-20H,7,12-14,16-18H2,1-2H3,(H,29,32)/b25-15-/t19-,20+
InChIKeyHXNVGLQVDKZJJA-CSGQPYJXSA-N
XLogP4.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250907
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46372824
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46250894
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46250905
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250897
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657146
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6225863
(2Z)-2-[(2-fluorophenyl)methylidene]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzothiazin-3-one
CID 46250921

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 92657318) is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is C[C@@H]1C[C@H](C)CN(CCCNC(=O)CN2C(=O)/C(=C/c3ccccc3F)Sc3ccccc32)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is HXNVGLQVDKZJJA-CSGQPYJXSA-N. The full InChI is InChI=1S/C27H32FN3O2S/c1-19-14-20(2)17-30(16-19)13-7-12-29-26(32)18-31-23-10-5-6-11-24(23)34-25(27(31)33)15-21-8-3-4-9-22(21)28/h3-6,8-11,15,19-20H,7,12-14,16-18H2,1-2H3,(H,29,32)/b25-15-/t19-,20+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 481.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92657318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).