1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone

C14H26N2O3S2 — CID 126467724

IUPAC1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21
InChIInChI=1S/C14H26N2O3S2/c1-11(2)21(18,19)15-8-6-13-12(9-15)5-4-7-16(13)14(17)10-20-3/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyGVJHSOVFBVTVBS-CHWSQXEVSA-N
MW334.51 g/mol
LogP1.40
Rot. Bonds4

About 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone

1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone (PubChem CID 126467724) has the molecular formula C14H26N2O3S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone
PubChem CID126467724
Molecular FormulaC14H26N2O3S2
Molecular Weight334.51 g/mol
Exact Mass334.14
IUPAC Name1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21
InChIInChI=1S/C14H26N2O3S2/c1-11(2)21(18,19)15-8-6-13-12(9-15)5-4-7-16(13)14(17)10-20-3/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyGVJHSOVFBVTVBS-CHWSQXEVSA-N
XLogP1.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 26341449
(4aR,8aR)-1-(3-phenylbutyl)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 126467126
1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 133133657
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914525
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-aminobutan-1-one
CID 60837184
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminopentan-1-one;hydrochloride
CID 120559170
(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728877
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
CID 104908618

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone (CID 126467724) is 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC[C@@H]2CN(S(=O)(=O)C(C)C)CC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone?
The InChIKey is GVJHSOVFBVTVBS-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H26N2O3S2/c1-11(2)21(18,19)15-8-6-13-12(9-15)5-4-7-16(13)14(17)10-20-3/h11-13H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone?
1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone has a molecular weight of 334.51 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-propan-2-ylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 126467724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).