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

C16H16N2O3S — CID 16826898

IUPACN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide
SMILESCN1CCOc2ccc(NC(=O)Cc3cccs3)cc2C1=O
InChIInChI=1S/C16H16N2O3S/c1-18-6-7-21-14-5-4-11(9-13(14)16(18)20)17-15(19)10-12-3-2-8-22-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,19)
InChIKeyMNKDPDCGVYOBJN-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.39
Rot. Bonds3

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

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide (PubChem CID 16826898) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide
PubChem CID16826898
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide
SMILESCN1CCOc2ccc(NC(=O)Cc3cccs3)cc2C1=O
InChIInChI=1S/C16H16N2O3S/c1-18-6-7-21-14-5-4-11(9-13(14)16(18)20)17-15(19)10-12-3-2-8-22-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,19)
InChIKeyMNKDPDCGVYOBJN-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(3-methylphenyl)acetamide
CID 40957969
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-thiophen-2-ylacetamide
CID 110639823
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826896
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)acetamide
CID 71806551
2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
N-(3-oxo-1H-2-benzofuran-5-yl)-2-thiophen-2-ylacetamide
CID 566349
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 16812651
1-cyclopropyl-3-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)urea
CID 45497278
2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54653978
2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
CID 54654794
(2S)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)oxolane-2-carboxamide
CID 40957932

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide (CID 16826898) is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide is CN1CCOc2ccc(NC(=O)Cc3cccs3)cc2C1=O.
What is the InChIKey of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide?
The InChIKey is MNKDPDCGVYOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-18-6-7-21-14-5-4-11(9-13(14)16(18)20)17-15(19)10-12-3-2-8-22-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,19).
What are the key properties of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide?
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide has a molecular weight of 316.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 16826898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).