10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide

C32H39N3O4S — CID 46255510

IUPAC5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CN(CCCNC(=O)C1=CC2=C(C=C1)S(=O)(=O)C3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)CC(C)C
InChIInChI=1S/C32H39N3O4S/c1-23(2)20-34(21-24(3)4)18-10-17-33-31(36)26-15-16-30-28(19-26)35(22-25-11-6-5-7-12-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h5-9,11-16,19,23-24H,10,17-18,20-22H2,1-4H3,(H,33,36)
InChIKeyYPGCWIYOCXAJNM-UHFFFAOYSA-N
MW561.70 g/mol
LogP5.60
Rot. Bonds11

About 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide

10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide (PubChem CID 46255510) has the molecular formula C32H39N3O4S and a molecular weight of 561.70 g/mol. Its IUPAC name is 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
PubChem CID46255510
Molecular FormulaC32H39N3O4S
Molecular Weight561.70 g/mol
Exact Mass561.27
IUPAC Name5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CN(CCCNC(=O)C1=CC2=C(C=C1)S(=O)(=O)C3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)CC(C)C
InChIInChI=1S/C32H39N3O4S/c1-23(2)20-34(21-24(3)4)18-10-17-33-31(36)26-15-16-30-28(19-26)35(22-25-11-6-5-7-12-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h5-9,11-16,19,23-24H,10,17-18,20-22H2,1-4H3,(H,33,36)
InChIKeyYPGCWIYOCXAJNM-UHFFFAOYSA-N
XLogP5.60
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity930

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide?
The IUPAC name of 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide (CID 46255510) is 5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide?
The canonical SMILES for 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide is CC(C)CN(CCCNC(=O)C1=CC2=C(C=C1)S(=O)(=O)C3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)CC(C)C.
What is the InChIKey of 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide?
The InChIKey is YPGCWIYOCXAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-23(2)20-34(21-24(3)4)18-10-17-33-31(36)26-15-16-30-28(19-26)35(22-25-11-6-5-7-12-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h5-9,11-16,19,23-24H,10,17-18,20-22H2,1-4H3,(H,33,36).
What are the key properties of 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide?
10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide has a molecular weight of 561.70 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-N-[3-(diisobutylamino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide is sourced from PubChem (CID 46255510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).