(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

C14H20N2O2S — CID 97415777

IUPAC(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESO=S1(=O)NC[C@H]2CCN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C14H20N2O2S/c17-19(18)14-7-9-16(8-6-13(14)10-15-19)11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-/m1/s1
InChIKeyYZTODTHWLXHOJI-ZIAGYGMSSA-N
MW280.39 g/mol
LogP1.20
Rot. Bonds2

About (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 97415777) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID97415777
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESO=S1(=O)NC[C@H]2CCN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C14H20N2O2S/c17-19(18)14-7-9-16(8-6-13(14)10-15-19)11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-/m1/s1
InChIKeyYZTODTHWLXHOJI-ZIAGYGMSSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide with MolForge

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Related Compounds

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2-(benzylamino)-N-butylethanesulfonamide
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N-[3-(2-phenylpyrrolidin-1-yl)propyl]methanesulfonamide
CID 47077875
N-[(1-benzylpiperidin-3-yl)methyl]ethanesulfonamide
CID 47454552
N-[2-(azepan-1-yl)-2-phenylethyl]ethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The IUPAC name of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 97415777) is (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.
What is the SMILES notation for (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The canonical SMILES for (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is O=S1(=O)NC[C@H]2CCN(Cc3ccccc3)CC[C@H]21.
What is the InChIKey of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is YZTODTHWLXHOJI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18)14-7-9-16(8-6-13(14)10-15-19)11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-/m1/s1.
What are the key properties of (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 280.39 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 97415777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).