1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone

C15H22N2O4S2 — CID 97403427

IUPAC1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1
InChIInChI=1S/C15H22N2O4S2/c1-23(19,20)17-6-7-21-14-11-16(5-4-12(14)10-17)15(18)9-13-3-2-8-22-13/h2-3,8,12,14H,4-7,9-11H2,1H3/t12-,14-/m1/s1
InChIKeyZSZALASLABWSFU-TZMCWYRMSA-N
MW358.49 g/mol
LogP0.80
Rot. Bonds3

About 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone

1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone (PubChem CID 97403427) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
PubChem CID97403427
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Name1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1
InChIInChI=1S/C15H22N2O4S2/c1-23(19,20)17-6-7-21-14-11-16(5-4-12(14)10-17)15(18)9-13-3-2-8-22-13/h2-3,8,12,14H,4-7,9-11H2,1H3/t12-,14-/m1/s1
InChIKeyZSZALASLABWSFU-TZMCWYRMSA-N
XLogP0.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide
CID 45202291
1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
CID 97403379
(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419287
[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-thiophen-2-ylmethanone
CID 97511232
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 97511305
1-[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 97511328
N-[[(3R,4R)-3,4-dihydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]methanesulfonamide
CID 110139502
1-[4-(Morpholin-4-ylmethyl)azepan-1-yl]-2-thiophen-2-ylethanone
CID 124042404
2-{5-[(4-Methylpiperidin-1-YL)sulfonyl]thiophen-2-YL}-1-(morpholin-4-YL)ethan-1-one
CID 53068000
1-[4-[(2,6-Dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53562535
1-(methylsulfonyl)-N-(tetrahydro-2H-pyran-4-yl)-N-(2-(thiophen-2-yl)ethyl)piperidine-4-carboxamide
CID 76147279
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023705

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone (CID 97403427) is 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone is CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1.
What is the InChIKey of 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
The InChIKey is ZSZALASLABWSFU-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-23(19,20)17-6-7-21-14-11-16(5-4-12(14)10-17)15(18)9-13-3-2-8-22-13/h2-3,8,12,14H,4-7,9-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone has a molecular weight of 358.49 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97403427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).