N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide

C16H16N2O3S — CID 110783780

IUPACN-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C16H16N2O3S/c19-15-5-6-21-14-4-3-11(8-13(14)18-15)10-17-16(20)9-12-2-1-7-22-12/h1-4,7-8H,5-6,9-10H2,(H,17,20)(H,18,19)
InChIKeyTUJXRKKZBBBVRV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.33
Rot. Bonds4

About N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide

N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide (PubChem CID 110783780) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide
PubChem CID110783780
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C16H16N2O3S/c19-15-5-6-21-14-4-3-11(8-13(14)18-15)10-17-16(20)9-12-2-1-7-22-12/h1-4,7-8H,5-6,9-10H2,(H,17,20)(H,18,19)
InChIKeyTUJXRKKZBBBVRV-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770729
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
2-(2-fluorophenoxy)-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]acetamide
CID 110783822
6-oxo-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110794379
2-chloro-6-fluoro-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]benzamide
CID 110783795
N-[(4-chlorophenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763970
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide (CID 110783780) is N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)NCc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide?
The InChIKey is TUJXRKKZBBBVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15-5-6-21-14-4-3-11(8-13(14)18-15)10-17-16(20)9-12-2-1-7-22-12/h1-4,7-8H,5-6,9-10H2,(H,17,20)(H,18,19).
What are the key properties of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide?
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide has a molecular weight of 316.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 110783780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).