N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide

C23H21N3O2S — CID 42685294

IUPACN-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1ccc2c(c1)C(N1CCCC1)=Nc1ccccc1O2
InChIInChI=1S/C23H21N3O2S/c27-22(15-17-6-5-13-29-17)24-16-9-10-20-18(14-16)23(26-11-3-4-12-26)25-19-7-1-2-8-21(19)28-20/h1-2,5-10,13-14H,3-4,11-12,15H2,(H,24,27)
InChIKeyPQARZCRTCANKFF-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.21
Rot. Bonds3

About N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide

N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide (PubChem CID 42685294) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide
PubChem CID42685294
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1ccc2c(c1)C(N1CCCC1)=Nc1ccccc1O2
InChIInChI=1S/C23H21N3O2S/c27-22(15-17-6-5-13-29-17)24-16-9-10-20-18(14-16)23(26-11-3-4-12-26)25-19-7-1-2-8-21(19)28-20/h1-2,5-10,13-14H,3-4,11-12,15H2,(H,24,27)
InChIKeyPQARZCRTCANKFF-UHFFFAOYSA-N
XLogP5.21
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide (CID 42685294) is N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1ccc2c(c1)C(N1CCCC1)=Nc1ccccc1O2.
What is the InChIKey of N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide?
The InChIKey is PQARZCRTCANKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-22(15-17-6-5-13-29-17)24-16-9-10-20-18(14-16)23(26-11-3-4-12-26)25-19-7-1-2-8-21(19)28-20/h1-2,5-10,13-14H,3-4,11-12,15H2,(H,24,27).
What are the key properties of N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide?
N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide has a molecular weight of 403.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42685294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).