N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C36H35N3O2S — CID 3264377

IUPACN-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESCc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C36H35N3O2S/c1-26-8-7-11-29(22-26)25-39-32-12-5-6-13-33(32)42-34(36(39)41)23-27-14-16-30(17-15-27)35(40)37-31-18-20-38(21-19-31)24-28-9-3-2-4-10-28/h2-17,22-23,31H,18-21,24-25H2,1H3,(H,37,40)
InChIKeyOPCNUAUQIIIFHX-UHFFFAOYSA-N
MW573.76 g/mol
LogP7.07
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 3264377) has the molecular formula C36H35N3O2S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
PubChem CID3264377
Molecular FormulaC36H35N3O2S
Molecular Weight573.76 g/mol
Exact Mass573.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESCc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C36H35N3O2S/c1-26-8-7-11-29(22-26)25-39-32-12-5-6-13-33(32)42-34(36(39)41)23-27-14-16-30(17-15-27)35(40)37-31-18-20-38(21-19-31)24-28-9-3-2-4-10-28/h2-17,22-23,31H,18-21,24-25H2,1H3,(H,37,40)
InChIKeyOPCNUAUQIIIFHX-UHFFFAOYSA-N
XLogP7.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373973
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 6002656
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
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)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374389
(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
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538908

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 3264377) is N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is Cc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)Sc3ccccc32)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The InChIKey is OPCNUAUQIIIFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O2S/c1-26-8-7-11-29(22-26)25-39-32-12-5-6-13-33(32)42-34(36(39)41)23-27-14-16-30(17-15-27)35(40)37-31-18-20-38(21-19-31)24-28-9-3-2-4-10-28/h2-17,22-23,31H,18-21,24-25H2,1H3,(H,37,40).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 573.76 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 3264377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).