5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C22H25N3O3S — CID 57383415

IUPAC5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN3CCCCC3)cc21
InChIInChI=1S/C22H25N3O3S/c1-24-18-15-16(21(26)23-11-14-25-12-5-2-6-13-25)9-10-20(18)29(28)19-8-4-3-7-17(19)22(24)27/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,23,26)
InChIKeyZRMUKMPLFVQJES-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.66
Rot. Bonds4

About 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383415) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383415
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN3CCCCC3)cc21
InChIInChI=1S/C22H25N3O3S/c1-24-18-15-16(21(26)23-11-14-25-12-5-2-6-13-25)9-10-20(18)29(28)19-8-4-3-7-17(19)22(24)27/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,23,26)
InChIKeyZRMUKMPLFVQJES-UHFFFAOYSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383415) is 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN3CCCCC3)cc21.
What is the InChIKey of 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZRMUKMPLFVQJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-24-18-15-16(21(26)23-11-14-25-12-5-2-6-13-25)9-10-20(18)29(28)19-8-4-3-7-17(19)22(24)27/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,23,26).
What are the key properties of 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).