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

C26H26N2O2S — CID 71055448

IUPACN-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccccc3OCC)ccc2Sc2ccccc21
InChIInChI=1S/C26H26N2O2S/c1-3-9-21-20-11-6-8-13-24(20)31-25-15-14-18(16-22(25)28-21)26(29)27-17-19-10-5-7-12-23(19)30-4-2/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,27,29)
InChIKeyCTBAIZKFGFEACX-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.40
Rot. Bonds7

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

N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 71055448) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID71055448
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC NameN-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccccc3OCC)ccc2Sc2ccccc21
InChIInChI=1S/C26H26N2O2S/c1-3-9-21-20-11-6-8-13-24(20)31-25-15-14-18(16-22(25)28-21)26(29)27-17-19-10-5-7-12-23(19)30-4-2/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,27,29)
InChIKeyCTBAIZKFGFEACX-UHFFFAOYSA-N
XLogP6.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055372
ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817653
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47367776
6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143446448
N-[(2-ethoxyphenyl)methyl]-3-methoxy-4-methylbenzamide
CID 60565957
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 71055448) is N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCc3ccccc3OCC)ccc2Sc2ccccc21.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CTBAIZKFGFEACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-3-9-21-20-11-6-8-13-24(20)31-25-15-14-18(16-22(25)28-21)26(29)27-17-19-10-5-7-12-23(19)30-4-2/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,27,29).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 71055448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).