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

C20H23N3O3S — CID 57383406

IUPACN-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2=O
InChIInChI=1S/C20H23N3O3S/c1-22(2)12-6-11-21-19(24)14-9-10-18-16(13-14)23(3)20(25)15-7-4-5-8-17(15)27(18)26/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,21,24)
InChIKeyGAUDHVYNVFYMSQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.12
Rot. Bonds5

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

N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383406) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383406
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2=O
InChIInChI=1S/C20H23N3O3S/c1-22(2)12-6-11-21-19(24)14-9-10-18-16(13-14)23(3)20(25)15-7-4-5-8-17(15)27(18)26/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,21,24)
InChIKeyGAUDHVYNVFYMSQ-UHFFFAOYSA-N
XLogP2.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.12
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-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383406) is N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2=O.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GAUDHVYNVFYMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22(2)12-6-11-21-19(24)14-9-10-18-16(13-14)23(3)20(25)15-7-4-5-8-17(15)27(18)26/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).