(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C28H35N3O2S — CID 92697278

IUPAC(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC[C@@H](C)N(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2)C1CCCCC1
InChIInChI=1S/C28H35N3O2S/c1-3-20(2)31(23-12-8-5-9-13-23)17-16-29-27(32)22-14-15-25-24(19-22)30-28(33)26(34-25)18-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,18-20,23H,3,5,8-9,12-13,16-17H2,1-2H3,(H,29,32)(H,30,33)/b26-18-/t20-/m1/s1
InChIKeyJLQKEALKFLRFTM-CQKAXJAZSA-N
MW477.67 g/mol
LogP5.93
Rot. Bonds8

About (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697278) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID92697278
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC[C@@H](C)N(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2)C1CCCCC1
InChIInChI=1S/C28H35N3O2S/c1-3-20(2)31(23-12-8-5-9-13-23)17-16-29-27(32)22-14-15-25-24(19-22)30-28(33)26(34-25)18-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,18-20,23H,3,5,8-9,12-13,16-17H2,1-2H3,(H,29,32)(H,30,33)/b26-18-/t20-/m1/s1
InChIKeyJLQKEALKFLRFTM-CQKAXJAZSA-N
XLogP5.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259081
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
N-[2-[[(2S)-butan-2-yl]-cyclohexylamino]ethyl]-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 98365486
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374334
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374326
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 92697278) is (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC[C@@H](C)N(CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2)C1CCCCC1.
What is the InChIKey of (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is JLQKEALKFLRFTM-CQKAXJAZSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-3-20(2)31(23-12-8-5-9-13-23)17-16-29-27(32)22-14-15-25-24(19-22)30-28(33)26(34-25)18-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,18-20,23H,3,5,8-9,12-13,16-17H2,1-2H3,(H,29,32)(H,30,33)/b26-18-/t20-/m1/s1.
What are the key properties of (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).