1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone

C24H32N4OS2 — CID 26350267

IUPAC1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
SMILESC[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H]3CN(Cc4cc5ccccc5s4)CC[C@@H]32)NC(=S)N1
InChIInChI=1S/C24H32N4OS2/c1-16-11-19(26-24(30)25-16)13-23(29)28-9-4-6-18-14-27(10-8-21(18)28)15-20-12-17-5-2-3-7-22(17)31-20/h2-3,5,7,12,16,18-19,21H,4,6,8-11,13-15H2,1H3,(H2,25,26,30)/t16-,18-,19+,21+/m1/s1
InChIKeySONVUNATUCGRCE-RBAQFSTRSA-N
MW456.68 g/mol
LogP3.73
Rot. Bonds4

About 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone

1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone (PubChem CID 26350267) has the molecular formula C24H32N4OS2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
PubChem CID26350267
Molecular FormulaC24H32N4OS2
Molecular Weight456.68 g/mol
Exact Mass456.20
IUPAC Name1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
SMILESC[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H]3CN(Cc4cc5ccccc5s4)CC[C@@H]32)NC(=S)N1
InChIInChI=1S/C24H32N4OS2/c1-16-11-19(26-24(30)25-16)13-23(29)28-9-4-6-18-14-27(10-8-21(18)28)15-20-12-17-5-2-3-7-22(17)31-20/h2-3,5,7,12,16,18-19,21H,4,6,8-11,13-15H2,1H3,(H2,25,26,30)/t16-,18-,19+,21+/m1/s1
InChIKeySONVUNATUCGRCE-RBAQFSTRSA-N
XLogP3.73
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
CID 126467047
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 26340342
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 45219517
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
2-[(3R)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]acetamide
CID 97160286
(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56890722
(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110147137
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
1-(1-benzothiophen-2-ylmethyl)-3-(1H-pyrazol-5-yl)piperidine
CID 126464915
methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
CID 97159017
1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 126466116
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 126465227

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone (CID 26350267) is 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone is C[C@@H]1C[C@@H](CC(=O)N2CCC[C@@H]3CN(Cc4cc5ccccc5s4)CC[C@@H]32)NC(=S)N1.
What is the InChIKey of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone?
The InChIKey is SONVUNATUCGRCE-RBAQFSTRSA-N. The full InChI is InChI=1S/C24H32N4OS2/c1-16-11-19(26-24(30)25-16)13-23(29)28-9-4-6-18-14-27(10-8-21(18)28)15-20-12-17-5-2-3-7-22(17)31-20/h2-3,5,7,12,16,18-19,21H,4,6,8-11,13-15H2,1H3,(H2,25,26,30)/t16-,18-,19+,21+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone?
1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone has a molecular weight of 456.68 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone is sourced from PubChem (CID 26350267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).