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

C20H22N2O2S — CID 15990541

IUPACN-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCOC)ccc2Sc2ccccc21
InChIInChI=1S/C20H22N2O2S/c1-3-6-16-15-7-4-5-8-18(15)25-19-10-9-14(13-17(19)22-16)20(23)21-11-12-24-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,23)
InChIKeyBCRGCFPKMSWQTJ-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.45
Rot. Bonds6

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

N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990541) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990541
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCOC)ccc2Sc2ccccc21
InChIInChI=1S/C20H22N2O2S/c1-3-6-16-15-7-4-5-8-18(15)25-19-10-9-14(13-17(19)22-16)20(23)21-11-12-24-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,23)
InChIKeyBCRGCFPKMSWQTJ-UHFFFAOYSA-N
XLogP4.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817653
N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055372
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434672
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851327
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide
CID 169197405
8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851272

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990541) is N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCOC)ccc2Sc2ccccc21.
What is the InChIKey of N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BCRGCFPKMSWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-6-16-15-7-4-5-8-18(15)25-19-10-9-14(13-17(19)22-16)20(23)21-11-12-24-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,23).
What are the key properties of N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).