(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C26H26N2O3S — CID 92663108

IUPAC(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O
InChIInChI=1S/C26H26N2O3S/c1-18(2)14-15-27-25(29)20-12-13-24-22(16-20)28(17-19-8-4-3-5-9-19)26(30)21-10-6-7-11-23(21)32(24)31/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,29)/t32-/m1/s1
InChIKeyXAAHDPRFNHAOMA-JGCGQSQUSA-N
MW446.57 g/mol
LogP4.79
Rot. Bonds6

About (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663108) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92663108
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O
InChIInChI=1S/C26H26N2O3S/c1-18(2)14-15-27-25(29)20-12-13-24-22(16-20)28(17-19-8-4-3-5-9-19)26(30)21-10-6-7-11-23(21)32(24)31/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,29)/t32-/m1/s1
InChIKeyXAAHDPRFNHAOMA-JGCGQSQUSA-N
XLogP4.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

(11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663121
5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861018
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486680
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
(11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486661
(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663103
(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663132
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990

Frequently Asked Questions

What is the IUPAC name of (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663108) is (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O.
What is the InChIKey of (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XAAHDPRFNHAOMA-JGCGQSQUSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-18(2)14-15-27-25(29)20-12-13-24-22(16-20)28(17-19-8-4-3-5-9-19)26(30)21-10-6-7-11-23(21)32(24)31/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,29)/t32-/m1/s1.
What are the key properties of (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).