(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C15H22N2O3S2 — CID 125256649

IUPAC(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESC=CCN1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1
InChIInChI=1S/C15H22N2O3S2/c1-2-6-16-8-9-20-14-12-17(7-5-13(14)11-16)22(18,19)15-4-3-10-21-15/h2-4,10,13-14H,1,5-9,11-12H2/t13-,14+/m1/s1
InChIKeyXEWFJSBFCHHWLU-KGLIPLIRSA-N
MW342.49 g/mol
LogP1.65
Rot. Bonds4

About (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 125256649) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID125256649
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESC=CCN1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1
InChIInChI=1S/C15H22N2O3S2/c1-2-6-16-8-9-20-14-12-17(7-5-13(14)11-16)22(18,19)15-4-3-10-21-15/h2-4,10,13-14H,1,5-9,11-12H2/t13-,14+/m1/s1
InChIKeyXEWFJSBFCHHWLU-KGLIPLIRSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125182074
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-thiophen-2-ylsulfonylmorpholine
CID 4501487
N-[[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210607
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386426
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
(3S)-3-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine
CID 95632946
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019463
(7R,8aS)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97403353
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302013
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 125256649) is (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is C=CCN1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is XEWFJSBFCHHWLU-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-2-6-16-8-9-20-14-12-17(7-5-13(14)11-16)22(18,19)15-4-3-10-21-15/h2-4,10,13-14H,1,5-9,11-12H2/t13-,14+/m1/s1.
What are the key properties of (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 342.49 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 125256649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).