5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H31N3O2S — CID 4053618

IUPAC5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCC(C)CC3)cc21
InChIInChI=1S/C25H31N3O2S/c1-3-28-21-17-19(24(29)26-13-6-14-27-15-11-18(2)12-16-27)9-10-23(21)31-22-8-5-4-7-20(22)25(28)30/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,26,29)
InChIKeyDCZRFLQTUISHKB-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.67
Rot. Bonds6

About 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4053618) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4053618
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCC(C)CC3)cc21
InChIInChI=1S/C25H31N3O2S/c1-3-28-21-17-19(24(29)26-13-6-14-27-15-11-18(2)12-16-27)9-10-23(21)31-22-8-5-4-7-20(22)25(28)30/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,26,29)
InChIKeyDCZRFLQTUISHKB-UHFFFAOYSA-N
XLogP4.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5091166
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663196
5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661803
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 53031574
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5185159
4-bromo-3-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 81295151

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4053618) is 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCC(C)CC3)cc21.
What is the InChIKey of 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DCZRFLQTUISHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-3-28-21-17-19(24(29)26-13-6-14-27-15-11-18(2)12-16-27)9-10-23(21)31-22-8-5-4-7-20(22)25(28)30/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,26,29).
What are the key properties of 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4053618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).