N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C27H28N2O3S — CID 15990362

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCc3ccc(OC)cc3OC)ccc2Sc2ccccc21
InChIInChI=1S/C27H28N2O3S/c1-4-7-22-21-8-5-6-9-25(21)33-26-13-11-19(16-23(26)29-22)27(30)28-15-14-18-10-12-20(31-2)17-24(18)32-3/h5-6,8-13,16-17H,4,7,14-15H2,1-3H3,(H,28,30)
InChIKeyJGVJHQLFVGNKFP-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.06
Rot. Bonds8

About N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990362) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990362
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCc3ccc(OC)cc3OC)ccc2Sc2ccccc21
InChIInChI=1S/C27H28N2O3S/c1-4-7-22-21-8-5-6-9-25(21)33-26-13-11-19(16-23(26)29-22)27(30)28-15-14-18-10-12-20(31-2)17-24(18)32-3/h5-6,8-13,16-17H,4,7,14-15H2,1-3H3,(H,28,30)
InChIKeyJGVJHQLFVGNKFP-UHFFFAOYSA-N
XLogP6.06
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990362) is N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCc3ccc(OC)cc3OC)ccc2Sc2ccccc21.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JGVJHQLFVGNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-4-7-22-21-8-5-6-9-25(21)33-26-13-11-19(16-23(26)29-22)27(30)28-15-14-18-10-12-20(31-2)17-24(18)32-3/h5-6,8-13,16-17H,4,7,14-15H2,1-3H3,(H,28,30).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).