5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H28N2O5S — CID 20861223

IUPAC5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C27H28N2O5S/c1-18-9-10-19(2)21(15-18)17-29-23-16-20(26(30)28-13-6-14-34-3)11-12-25(23)35(32,33)24-8-5-4-7-22(24)27(29)31/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3,(H,28,30)
InChIKeyQVMFIRZKJAZZRQ-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.06
Rot. Bonds7

About 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861223) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20861223
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C27H28N2O5S/c1-18-9-10-19(2)21(15-18)17-29-23-16-20(26(30)28-13-6-14-34-3)11-12-25(23)35(32,33)24-8-5-4-7-22(24)27(29)31/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3,(H,28,30)
InChIKeyQVMFIRZKJAZZRQ-UHFFFAOYSA-N
XLogP4.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.06
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-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255486
5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663244
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
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956
5-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861183
(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663035
5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255510
N-(3-cyclohexylsulfanylpropyl)-5-[(2,5-dimethylphenyl)methylamino]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 24948862
N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861098
(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663037
5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861190

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861223) is 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is COCCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QVMFIRZKJAZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-18-9-10-19(2)21(15-18)17-29-23-16-20(26(30)28-13-6-14-34-3)11-12-25(23)35(32,33)24-8-5-4-7-22(24)27(29)31/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3,(H,28,30).
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).