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

C22H23N3O2S — CID 56856601

IUPAC2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
SMILESO=C(Cc1ccccn1)NCCN1Cc2ccccc2OC(c2ccsc2)C1
InChIInChI=1S/C22H23N3O2S/c26-22(13-19-6-3-4-9-23-19)24-10-11-25-14-17-5-1-2-7-20(17)27-21(15-25)18-8-12-28-16-18/h1-9,12,16,21H,10-11,13-15H2,(H,24,26)
InChIKeyKXHJXJDHIMCQMQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.44
Rot. Bonds6

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

2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide (PubChem CID 56856601) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
PubChem CID56856601
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
SMILESO=C(Cc1ccccn1)NCCN1Cc2ccccc2OC(c2ccsc2)C1
InChIInChI=1S/C22H23N3O2S/c26-22(13-19-6-3-4-9-23-19)24-10-11-25-14-17-5-1-2-7-20(17)27-21(15-25)18-8-12-28-16-18/h1-9,12,16,21H,10-11,13-15H2,(H,24,26)
InChIKeyKXHJXJDHIMCQMQ-UHFFFAOYSA-N
XLogP3.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
CID 45218410
3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide
CID 45167513
(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide
CID 125172611
2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide
CID 26396613
2-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 45166183
N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylpropanamide
CID 26345173
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 118756457
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 45166155
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
CID 45187666
2-methyl-N-(pyridin-2-ylmethyl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71919519
4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
CID 42421062

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide?
The IUPAC name of 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide (CID 56856601) is 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide?
The canonical SMILES for 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide is O=C(Cc1ccccn1)NCCN1Cc2ccccc2OC(c2ccsc2)C1.
What is the InChIKey of 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide?
The InChIKey is KXHJXJDHIMCQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-22(13-19-6-3-4-9-23-19)24-10-11-25-14-17-5-1-2-7-20(17)27-21(15-25)18-8-12-28-16-18/h1-9,12,16,21H,10-11,13-15H2,(H,24,26).
What are the key properties of 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide?
2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide has a molecular weight of 393.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide is sourced from PubChem (CID 56856601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).