N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H33N3O4S — CID 20861098

IUPACN-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C25H33N3O4S/c1-4-7-16-27(5-2)17-10-15-26-24(29)19-13-14-23-21(18-19)28(6-3)25(30)20-11-8-9-12-22(20)33(23,31)32/h8-9,11-14,18H,4-7,10,15-17H2,1-3H3,(H,26,29)
InChIKeyWCQBAPWZEBBZKD-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.74
Rot. Bonds10

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

N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861098) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20861098
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C25H33N3O4S/c1-4-7-16-27(5-2)17-10-15-26-24(29)19-13-14-23-21(18-19)28(6-3)25(30)20-11-8-9-12-22(20)33(23,31)32/h8-9,11-14,18H,4-7,10,15-17H2,1-3H3,(H,26,29)
InChIKeyWCQBAPWZEBBZKD-UHFFFAOYSA-N
XLogP3.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.74
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

N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255510
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
N-butyl-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861195
5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663196
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255392
N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255384
5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861223
N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255387
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
5-ethyl-3-methyl-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 121432219
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861098) is N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WCQBAPWZEBBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-4-7-16-27(5-2)17-10-15-26-24(29)19-13-14-23-21(18-19)28(6-3)25(30)20-11-8-9-12-22(20)33(23,31)32/h8-9,11-14,18H,4-7,10,15-17H2,1-3H3,(H,26,29).
What are the key properties of N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).