(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C39H41N3O2S — CID 46374389

IUPAC(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NCCCN4CCC(Cc5ccccc5)CC4)cc32)c1
InChIInChI=1S/C39H41N3O2S/c1-29-10-8-15-33(24-29)28-42-35-27-34(16-17-36(35)45-37(39(42)44)26-31-13-6-3-7-14-31)38(43)40-20-9-21-41-22-18-32(19-23-41)25-30-11-4-2-5-12-30/h2-8,10-17,24,26-27,32H,9,18-23,25,28H2,1H3,(H,40,43)/b37-26-
InChIKeyWVSOIRKWHGSDBF-UOZKZNBHSA-N
MW615.84 g/mol
LogP7.75
Rot. Bonds10

About (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46374389) has the molecular formula C39H41N3O2S and a molecular weight of 615.84 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46374389
Molecular FormulaC39H41N3O2S
Molecular Weight615.84 g/mol
Exact Mass615.29
IUPAC Name(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NCCCN4CCC(Cc5ccccc5)CC4)cc32)c1
InChIInChI=1S/C39H41N3O2S/c1-29-10-8-15-33(24-29)28-42-35-27-34(16-17-36(35)45-37(39(42)44)26-31-13-6-3-7-14-31)38(43)40-20-9-21-41-22-18-32(19-23-41)25-30-11-4-2-5-12-30/h2-8,10-17,24,26-27,32H,9,18-23,25,28H2,1H3,(H,40,43)/b37-26-
InChIKeyWVSOIRKWHGSDBF-UOZKZNBHSA-N
XLogP7.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 57.75
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

(2Z)-2-benzylidene-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98349887
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98365812
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
benzyl-[3-[[2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]propyl]-ethylazanium
CID 3467039
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373988
(2Z)-N-[3-[benzyl(ethyl)amino]propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374384
(2Z)-2-benzylidene-N-[2-(dibutylamino)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374402
2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3467041
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6159749
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide
CID 6034330
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46374389) is (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NCCCN4CCC(Cc5ccccc5)CC4)cc32)c1.
What is the InChIKey of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is WVSOIRKWHGSDBF-UOZKZNBHSA-N. The full InChI is InChI=1S/C39H41N3O2S/c1-29-10-8-15-33(24-29)28-42-35-27-34(16-17-36(35)45-37(39(42)44)26-31-13-6-3-7-14-31)38(43)40-20-9-21-41-22-18-32(19-23-41)25-30-11-4-2-5-12-30/h2-8,10-17,24,26-27,32H,9,18-23,25,28H2,1H3,(H,40,43)/b37-26-.
What are the key properties of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 615.84 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).