N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C21H21N3O2S — CID 45224300

IUPACN-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccsc2)C1)NCc1cccnc1
InChIInChI=1S/C21H21N3O2S/c25-21(23-11-16-4-3-8-22-10-16)14-24-12-17-5-1-2-6-19(17)26-20(13-24)18-7-9-27-15-18/h1-10,15,20H,11-14H2,(H,23,25)
InChIKeyIKKACGJUZKEWRD-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.40
Rot. Bonds5

About N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 45224300) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID45224300
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccsc2)C1)NCc1cccnc1
InChIInChI=1S/C21H21N3O2S/c25-21(23-11-16-4-3-8-22-10-16)14-24-12-17-5-1-2-6-19(17)26-20(13-24)18-7-9-27-15-18/h1-10,15,20H,11-14H2,(H,23,25)
InChIKeyIKKACGJUZKEWRD-UHFFFAOYSA-N
XLogP3.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 45224300) is N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is O=C(CN1Cc2ccccc2OC(c2ccsc2)C1)NCc1cccnc1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is IKKACGJUZKEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-21(23-11-16-4-3-8-22-10-16)14-24-12-17-5-1-2-6-19(17)26-20(13-24)18-7-9-27-15-18/h1-10,15,20H,11-14H2,(H,23,25).
What are the key properties of N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 45224300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).