6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C26H26N2OS — CID 15990344

IUPAC6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H26N2OS/c1-4-22-21-14-17(2)10-12-24(21)30-25-13-11-20(15-23(25)28-22)26(29)27-16-18(3)19-8-6-5-7-9-19/h5-15,18H,4,16H2,1-3H3,(H,27,29)
InChIKeyJPEZJNQKULHEGA-UHFFFAOYSA-N
MW414.57 g/mol
LogP6.52
Rot. Bonds5

About 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990344) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990344
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC Name6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H26N2OS/c1-4-22-21-14-17(2)10-12-24(21)30-25-13-11-20(15-23(25)28-22)26(29)27-16-18(3)19-8-6-5-7-9-19/h5-15,18H,4,16H2,1-3H3,(H,27,29)
InChIKeyJPEZJNQKULHEGA-UHFFFAOYSA-N
XLogP6.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990344) is 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JPEZJNQKULHEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-4-22-21-14-17(2)10-12-24(21)30-25-13-11-20(15-23(25)28-22)26(29)27-16-18(3)19-8-6-5-7-9-19/h5-15,18H,4,16H2,1-3H3,(H,27,29).
What are the key properties of 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-methyl-N-(2-phenylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).