N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C20H22N2OS — CID 15990526

IUPACN-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(CC)c1ccccc1S2
InChIInChI=1S/C20H22N2OS/c1-3-5-12-21-20(23)14-10-11-19-17(13-14)22-16(4-2)15-8-6-7-9-18(15)24-19/h6-11,13H,3-5,12H2,1-2H3,(H,21,23)
InChIKeyDWJJOPMDTHBMAX-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.21
Rot. Bonds5

About N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990526) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990526
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(CC)c1ccccc1S2
InChIInChI=1S/C20H22N2OS/c1-3-5-12-21-20(23)14-10-11-19-17(13-14)22-16(4-2)15-8-6-7-9-18(15)24-19/h6-11,13H,3-5,12H2,1-2H3,(H,21,23)
InChIKeyDWJJOPMDTHBMAX-UHFFFAOYSA-N
XLogP5.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990526) is N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(CC)c1ccccc1S2.
What is the InChIKey of N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DWJJOPMDTHBMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-5-12-21-20(23)14-10-11-19-17(13-14)22-16(4-2)15-8-6-7-9-18(15)24-19/h6-11,13H,3-5,12H2,1-2H3,(H,21,23).
What are the key properties of N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).