5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C29H25N3O2S — CID 3667243

IUPAC5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccccn4)cc32)c1
InChIInChI=1S/C29H25N3O2S/c1-19-10-11-20(2)22(15-19)18-32-25-16-21(28(33)31-17-23-7-5-6-14-30-23)12-13-27(25)35-26-9-4-3-8-24(26)29(32)34/h3-16H,17-18H2,1-2H3,(H,31,33)
InChIKeyMLPPEICPCNRULN-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.94
Rot. Bonds5

About 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3667243) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3667243
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccccn4)cc32)c1
InChIInChI=1S/C29H25N3O2S/c1-19-10-11-20(2)22(15-19)18-32-25-16-21(28(33)31-17-23-7-5-6-14-30-23)12-13-27(25)35-26-9-4-3-8-24(26)29(32)34/h3-16H,17-18H2,1-2H3,(H,31,33)
InChIKeyMLPPEICPCNRULN-UHFFFAOYSA-N
XLogP5.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 3667243) is 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccccn4)cc32)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MLPPEICPCNRULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-19-10-11-20(2)22(15-19)18-32-25-16-21(28(33)31-17-23-7-5-6-14-30-23)12-13-27(25)35-26-9-4-3-8-24(26)29(32)34/h3-16H,17-18H2,1-2H3,(H,31,33).
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3667243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).