2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide

C20H22N4O2S — CID 46341041

IUPAC2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Sc2ccccc21)NCCN1CCCC1
InChIInChI=1S/C20H22N4O2S/c25-18(21-10-13-23-11-3-4-12-23)14-24-16-7-1-2-8-17(16)27-19-15(20(24)26)6-5-9-22-19/h1-2,5-9H,3-4,10-14H2,(H,21,25)
InChIKeyGPHHPOCJVCFOQM-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.40
Rot. Bonds5

About 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide

2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 46341041) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID46341041
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Sc2ccccc21)NCCN1CCCC1
InChIInChI=1S/C20H22N4O2S/c25-18(21-10-13-23-11-3-4-12-23)14-24-16-7-1-2-8-17(16)27-19-15(20(24)26)6-5-9-22-19/h1-2,5-9H,3-4,10-14H2,(H,21,25)
InChIKeyGPHHPOCJVCFOQM-UHFFFAOYSA-N
XLogP2.40
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998
N-cyclopropyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341018
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92724954
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(2-morpholin-4-ylethyl)-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908953
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 46341041) is 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CN1C(=O)c2cccnc2Sc2ccccc21)NCCN1CCCC1.
What is the InChIKey of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is GPHHPOCJVCFOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-18(21-10-13-23-11-3-4-12-23)14-24-16-7-1-2-8-17(16)27-19-15(20(24)26)6-5-9-22-19/h1-2,5-9H,3-4,10-14H2,(H,21,25).
What are the key properties of 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 46341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).