6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C20H21N3O3S — CID 53173381

IUPAC6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(C(=O)NCC3CCCO3)ccc21
InChIInChI=1S/C20H21N3O3S/c1-2-23-16-8-7-13(18(24)22-12-14-5-4-10-26-14)11-17(16)27-19-15(20(23)25)6-3-9-21-19/h3,6-9,11,14H,2,4-5,10,12H2,1H3,(H,22,24)
InChIKeyBHKVMWFMKHJVBH-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.12
Rot. Bonds4

About 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173381) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173381
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(C(=O)NCC3CCCO3)ccc21
InChIInChI=1S/C20H21N3O3S/c1-2-23-16-8-7-13(18(24)22-12-14-5-4-10-26-14)11-17(16)27-19-15(20(23)25)6-3-9-21-19/h3,6-9,11,14H,2,4-5,10,12H2,1H3,(H,22,24)
InChIKeyBHKVMWFMKHJVBH-UHFFFAOYSA-N
XLogP3.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 95102327
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173546
2-(furan-2-ylmethyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 7394298
5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3451889
2-(3-methylbutyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262348
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
CID 53182630
2-ethyl-1,3-dioxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361782
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173484

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173381) is 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCC3CCCO3)ccc21.
What is the InChIKey of 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is BHKVMWFMKHJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-23-16-8-7-13(18(24)22-12-14-5-4-10-26-14)11-17(16)27-19-15(20(23)25)6-3-9-21-19/h3,6-9,11,14H,2,4-5,10,12H2,1H3,(H,22,24).
What are the key properties of 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).