N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C32H39N3O4S — CID 53206956

IUPACN-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CCCC)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C32H39N3O4S/c1-4-6-18-34(19-7-5-2)20-17-33-31(36)26-15-16-30-28(22-26)35(23-25-12-10-11-24(3)21-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h8-16,21-22H,4-7,17-20,23H2,1-3H3,(H,33,36)
InChIKeyJPDZLZRGTFPPTC-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.62
Rot. Bonds12

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

N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 53206956) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID53206956
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC NameN-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CCCC)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C32H39N3O4S/c1-4-6-18-34(19-7-5-2)20-17-33-31(36)26-15-16-30-28(22-26)35(23-25-12-10-11-24(3)21-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h8-16,21-22H,4-7,17-20,23H2,1-3H3,(H,33,36)
InChIKeyJPDZLZRGTFPPTC-UHFFFAOYSA-N
XLogP5.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 53206956) is N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(CCCC)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JPDZLZRGTFPPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-4-6-18-34(19-7-5-2)20-17-33-31(36)26-15-16-30-28(22-26)35(23-25-12-10-11-24(3)21-25)32(37)27-13-8-9-14-29(27)40(30,38)39/h8-16,21-22H,4-7,17-20,23H2,1-3H3,(H,33,36).
What are the key properties of N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 53206956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).