methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate

C30H33N3O3S — CID 139757044

IUPACmethyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C)c2)Sc2ccccc2N(CCN2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C30H33N3O3S/c1-23-9-8-10-24(21-23)22-30(29(35)36-2)28(34)33(26-13-6-7-14-27(26)37-30)20-17-31-15-18-32(19-16-31)25-11-4-3-5-12-25/h3-14,21H,15-20,22H2,1-2H3
InChIKeySPXSVISYLPPPHA-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.41
Rot. Bonds7

About methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate

methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate (PubChem CID 139757044) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate
PubChem CID139757044
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Namemethyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C)c2)Sc2ccccc2N(CCN2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C30H33N3O3S/c1-23-9-8-10-24(21-23)22-30(29(35)36-2)28(34)33(26-13-6-7-14-27(26)37-30)20-17-31-15-18-32(19-16-31)25-11-4-3-5-12-25/h3-14,21H,15-20,22H2,1-2H3
InChIKeySPXSVISYLPPPHA-UHFFFAOYSA-N
XLogP4.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-2-carboxylate
CID 139757016
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
CID 14651583
N-benzyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109018781
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 29344503
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
N'-(3-phenothiazin-10-ylpropanoyl)-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 4169019
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 29344573
3-[4-(3-methylphenyl)piperazin-1-yl]propyl N-(2-methoxyphenyl)carbamate
CID 58904664
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 38441199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate (CID 139757044) is methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate is COC(=O)C1(Cc2cccc(C)c2)Sc2ccccc2N(CCN2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate?
The InChIKey is SPXSVISYLPPPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-23-9-8-10-24(21-23)22-30(29(35)36-2)28(34)33(26-13-6-7-14-27(26)37-30)20-17-31-15-18-32(19-16-31)25-11-4-3-5-12-25/h3-14,21H,15-20,22H2,1-2H3.
What are the key properties of methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate?
methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylphenyl)methyl]-3-oxo-4-[2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 139757044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).