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

C13H19N3O2S — CID 155902757

IUPAC(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESO=S1(=O)[C@@H]2CCNCC[C@@H]2CN1Cc1cccnc1
InChIInChI=1S/C13H19N3O2S/c17-19(18)13-4-7-14-6-3-12(13)10-16(19)9-11-2-1-5-15-8-11/h1-2,5,8,12-14H,3-4,6-7,9-10H2/t12-,13-/m1/s1
InChIKeyHEYAPQUGJDVUMN-CHWSQXEVSA-N
MW281.38 g/mol
LogP0.60
Rot. Bonds2

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

(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 155902757) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID155902757
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESO=S1(=O)[C@@H]2CCNCC[C@@H]2CN1Cc1cccnc1
InChIInChI=1S/C13H19N3O2S/c17-19(18)13-4-7-14-6-3-12(13)10-16(19)9-11-2-1-5-15-8-11/h1-2,5,8,12-14H,3-4,6-7,9-10H2/t12-,13-/m1/s1
InChIKeyHEYAPQUGJDVUMN-CHWSQXEVSA-N
XLogP0.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 97440980
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
3-(piperidin-4-ylsulfonylmethyl)pyridine;hydrochloride
CID 71645608
[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134689583
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076
[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856342
(3R)-N-(pyridin-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 71636735
3-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]pyridine;hydrochloride
CID 120849136
(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
CID 173262654
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
3-methyl-8-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 175732632
[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 124824669

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The IUPAC name of (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 155902757) is (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.
What is the SMILES notation for (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The canonical SMILES for (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is O=S1(=O)[C@@H]2CCNCC[C@@H]2CN1Cc1cccnc1.
What is the InChIKey of (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is HEYAPQUGJDVUMN-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-19(18)13-4-7-14-6-3-12(13)10-16(19)9-11-2-1-5-15-8-11/h1-2,5,8,12-14H,3-4,6-7,9-10H2/t12-,13-/m1/s1.
What are the key properties of (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 281.38 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 155902757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).