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

C27H28N2O2S — CID 15990346

IUPACN-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C27H28N2O2S/c1-3-7-23-22-8-5-6-9-25(22)32-26-15-12-20(18-24(26)29-23)27(30)28-17-16-19-10-13-21(14-11-19)31-4-2/h5-6,8-15,18H,3-4,7,16-17H2,1-2H3,(H,28,30)
InChIKeyHGMYAKJWBRASRU-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.44
Rot. Bonds8

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

N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990346) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990346
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC NameN-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C27H28N2O2S/c1-3-7-23-22-8-5-6-9-25(22)32-26-15-12-20(18-24(26)29-23)27(30)28-17-16-19-10-13-21(14-11-19)31-4-2/h5-6,8-15,18H,3-4,7,16-17H2,1-2H3,(H,28,30)
InChIKeyHGMYAKJWBRASRU-UHFFFAOYSA-N
XLogP6.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

RP-64477
CID 9870538
N-(2-furanylmethyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005219
N-[2-(2,4-Dimethoxyphenyl)ethyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990362
N-[2-(3,4-Dimethoxyphenyl)ethyl]-11-ethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990522
5-ethyl-6,11-diketo-N-p-anisyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 16007814
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383403
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383423
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383425
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383432
N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383437
3-(acetylamino)-N-(4-ethoxybenzyl)-4-[(4-methylphenyl)thio]benzamide
CID 4112067

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990346) is N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCc3ccc(OCC)cc3)ccc2Sc2ccccc21.
What is the InChIKey of N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HGMYAKJWBRASRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-3-7-23-22-8-5-6-9-25(22)32-26-15-12-20(18-24(26)29-23)27(30)28-17-16-19-10-13-21(14-11-19)31-4-2/h5-6,8-15,18H,3-4,7,16-17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).