N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide

C25H24N2O5S — CID 93120957

IUPACN-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H24N2O5S/c1-2-20-25(29)27(13-16-5-7-22-23(10-16)31-15-30-22)14-17-11-18(6-8-21(17)32-20)26-24(28)12-19-4-3-9-33-19/h3-11,20H,2,12-15H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyNLKGYJUBQNQHNM-HXUWFJFHSA-N
MW464.54 g/mol
LogP4.36
Rot. Bonds6

About N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide

N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 93120957) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
PubChem CID93120957
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C25H24N2O5S/c1-2-20-25(29)27(13-16-5-7-22-23(10-16)31-15-30-22)14-17-11-18(6-8-21(17)32-20)26-24(28)12-19-4-3-9-33-19/h3-11,20H,2,12-15H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyNLKGYJUBQNQHNM-HXUWFJFHSA-N
XLogP4.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121454
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120799
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121550
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121566
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93121632

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (CID 93120957) is N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The InChIKey is NLKGYJUBQNQHNM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-20-25(29)27(13-16-5-7-22-23(10-16)31-15-30-22)14-17-11-18(6-8-21(17)32-20)26-24(28)12-19-4-3-9-33-19/h3-11,20H,2,12-15H2,1H3,(H,26,28)/t20-/m1/s1.
What are the key properties of N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 464.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 93120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).