ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate

C27H34N2O5S — CID 14651583

IUPACethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)c(OC)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O
InChIInChI=1S/C27H34N2O5S/c1-4-34-26(31)27(19-20-12-13-22(32-2)23(18-20)33-3)25(30)29(17-16-28-14-8-5-9-15-28)21-10-6-7-11-24(21)35-27/h6-7,10-13,18H,4-5,8-9,14-17,19H2,1-3H3
InChIKeyLLTDWUCNIJRTCA-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate

ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate (PubChem CID 14651583) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
PubChem CID14651583
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)c(OC)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O
InChIInChI=1S/C27H34N2O5S/c1-4-34-26(31)27(19-20-12-13-22(32-2)23(18-20)33-3)25(30)29(17-16-28-14-8-5-9-15-28)21-10-6-7-11-24(21)35-27/h6-7,10-13,18H,4-5,8-9,14-17,19H2,1-3H3
InChIKeyLLTDWUCNIJRTCA-UHFFFAOYSA-N
XLogP4.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate (CID 14651583) is ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1(Cc2ccc(OC)c(OC)c2)Sc2ccccc2N(CCN2CCCCC2)C1=O.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
The InChIKey is LLTDWUCNIJRTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-4-34-26(31)27(19-20-12-13-22(32-2)23(18-20)33-3)25(30)29(17-16-28-14-8-5-9-15-28)21-10-6-7-11-24(21)35-27/h6-7,10-13,18H,4-5,8-9,14-17,19H2,1-3H3.
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 14651583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).