[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone

C14H24N2O4S2 — CID 124783192

IUPAC[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CCSCC3)C[C@H]2C1
InChIInChI=1S/C14H24N2O4S2/c1-22(18,19)16-4-5-20-13-10-15(8-12(13)9-16)14(17)11-2-6-21-7-3-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyMNSAKBDMKHQLMI-STQMWFEESA-N
MW348.49 g/mol
LogP0.25
Rot. Bonds2

About [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone

[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone (PubChem CID 124783192) has the molecular formula C14H24N2O4S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone
PubChem CID124783192
Molecular FormulaC14H24N2O4S2
Molecular Weight348.49 g/mol
Exact Mass348.12
IUPAC Name[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CCSCC3)C[C@H]2C1
InChIInChI=1S/C14H24N2O4S2/c1-22(18,19)16-4-5-20-13-10-15(8-12(13)9-16)14(17)11-2-6-21-7-3-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyMNSAKBDMKHQLMI-STQMWFEESA-N
XLogP0.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone with MolForge

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Related Compounds

1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 97473971
1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone
CID 124783385
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-4-ylmethanone
CID 124782928
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
CID 124952648
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
azepan-1-yl(thian-4-yl)methanone
CID 110856329
(3,3-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 70702941
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 79030868
1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 124782945
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone?
The IUPAC name of [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone (CID 124783192) is [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone is CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CCSCC3)C[C@H]2C1.
What is the InChIKey of [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone?
The InChIKey is MNSAKBDMKHQLMI-STQMWFEESA-N. The full InChI is InChI=1S/C14H24N2O4S2/c1-22(18,19)16-4-5-20-13-10-15(8-12(13)9-16)14(17)11-2-6-21-7-3-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone?
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone has a molecular weight of 348.49 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 124783192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).