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

C17H21N3O3S — CID 50961500

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N(CCO)Cc1nccs1
InChIInChI=1S/C17H21N3O3S/c21-8-6-20(12-16-18-5-10-24-16)17(22)13-19-7-9-23-15-4-2-1-3-14(15)11-19/h1-5,10,21H,6-9,11-13H2
InChIKeyPVWUKHCDXSVKKZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.36
Rot. Bonds6

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 50961500) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID50961500
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N(CCO)Cc1nccs1
InChIInChI=1S/C17H21N3O3S/c21-8-6-20(12-16-18-5-10-24-16)17(22)13-19-7-9-23-15-4-2-1-3-14(15)11-19/h1-5,10,21H,6-9,11-13H2
InChIKeyPVWUKHCDXSVKKZ-UHFFFAOYSA-N
XLogP1.36
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 50961500) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide is O=C(CN1CCOc2ccccc2C1)N(CCO)Cc1nccs1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is PVWUKHCDXSVKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-8-6-20(12-16-18-5-10-24-16)17(22)13-19-7-9-23-15-4-2-1-3-14(15)11-19/h1-5,10,21H,6-9,11-13H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 50961500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).