N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide

C23H21N3O3S — CID 53040326

IUPACN-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3ccccc3)ccc21
InChIInChI=1S/C23H21N3O3S/c1-2-26-19-11-10-16(14-25-21(27)15-29-17-7-4-3-5-8-17)13-20(19)30-22-18(23(26)28)9-6-12-24-22/h3-13H,2,14-15H2,1H3,(H,25,27)
InChIKeyNRXLTACLUBJUCQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.91
Rot. Bonds6

About N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide

N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide (PubChem CID 53040326) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide
PubChem CID53040326
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3ccccc3)ccc21
InChIInChI=1S/C23H21N3O3S/c1-2-26-19-11-10-16(14-25-21(27)15-29-17-7-4-3-5-8-17)13-20(19)30-22-18(23(26)28)9-6-12-24-22/h3-13H,2,14-15H2,1H3,(H,25,27)
InChIKeyNRXLTACLUBJUCQ-UHFFFAOYSA-N
XLogP3.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
CID 53182630
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-2-phenoxyacetamide
CID 3990187
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92724954
N-[(3,4-diethoxyphenyl)methyl]-2-phenoxyacetamide
CID 6472714
2-phenoxy-N-(pyridin-2-ylmethyl)acetamide
CID 853197
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide?
The IUPAC name of N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide (CID 53040326) is N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide is CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3ccccc3)ccc21.
What is the InChIKey of N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide?
The InChIKey is NRXLTACLUBJUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-26-19-11-10-16(14-25-21(27)15-29-17-7-4-3-5-8-17)13-20(19)30-22-18(23(26)28)9-6-12-24-22/h3-13H,2,14-15H2,1H3,(H,25,27).
What are the key properties of N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide?
N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide has a molecular weight of 419.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide is sourced from PubChem (CID 53040326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).