5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H31N3O4S — CID 92663196

IUPAC5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCCN3CCC[C@@H](C)C3)cc21
InChIInChI=1S/C25H31N3O4S/c1-3-28-21-16-19(24(29)26-13-7-15-27-14-6-8-18(2)17-27)11-12-23(21)33(31,32)22-10-5-4-9-20(22)25(28)30/h4-5,9-12,16,18H,3,6-8,13-15,17H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyUXEXJLOBPGTHHL-GOSISDBHSA-N
MW469.61 g/mol
LogP3.35
Rot. Bonds6

About 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663196) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92663196
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCCN3CCC[C@@H](C)C3)cc21
InChIInChI=1S/C25H31N3O4S/c1-3-28-21-16-19(24(29)26-13-7-15-27-14-6-8-18(2)17-27)11-12-23(21)33(31,32)22-10-5-4-9-20(22)25(28)30/h4-5,9-12,16,18H,3,6-8,13-15,17H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyUXEXJLOBPGTHHL-GOSISDBHSA-N
XLogP3.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 24950951
N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861098
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255392
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619560
N-[4-(3-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115800
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409
3,4-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119693
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861162
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46374018

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663196) is 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCCN3CCC[C@@H](C)C3)cc21.
What is the InChIKey of 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UXEXJLOBPGTHHL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-28-21-16-19(24(29)26-13-7-15-27-14-6-8-18(2)17-27)11-12-23(21)33(31,32)22-10-5-4-9-20(22)25(28)30/h4-5,9-12,16,18H,3,6-8,13-15,17H2,1-2H3,(H,26,29)/t18-/m1/s1.
What are the key properties of 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).