N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H33N3O3S — CID 3244309

IUPACN-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O
InChIInChI=1S/C25H33N3O3S/c1-4-15-27(16-5-2)17-9-14-26-24(29)19-12-13-23-21(18-19)28(6-3)25(30)20-10-7-8-11-22(20)32(23)31/h7-8,10-13,18H,4-6,9,14-17H2,1-3H3,(H,26,29)
InChIKeyJOUOMWRMSLNINZ-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.08
Rot. Bonds10

About N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3244309) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3244309
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O
InChIInChI=1S/C25H33N3O3S/c1-4-15-27(16-5-2)17-9-14-26-24(29)19-12-13-23-21(18-19)28(6-3)25(30)20-10-7-8-11-22(20)32(23)31/h7-8,10-13,18H,4-6,9,14-17H2,1-3H3,(H,26,29)
InChIKeyJOUOMWRMSLNINZ-UHFFFAOYSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3244309) is N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O.
What is the InChIKey of N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JOUOMWRMSLNINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-15-27(16-5-2)17-9-14-26-24(29)19-12-13-23-21(18-19)28(6-3)25(30)20-10-7-8-11-22(20)32(23)31/h7-8,10-13,18H,4-6,9,14-17H2,1-3H3,(H,26,29).
What are the key properties of N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dipropylamino)propyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3244309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).