1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

C19H23FN2OS — CID 95975011

IUPAC1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCS[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H23FN2OS/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h6-7,10,17-18,21H,2-5,8-9,11H2,1H3/t17-,18-/m0/s1
InChIKeyVIMWLXBDGDXBMK-ROUUACIJSA-N
MW346.47 g/mol
LogP4.04
Rot. Bonds2

About 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 95975011) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID95975011
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCS[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H23FN2OS/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h6-7,10,17-18,21H,2-5,8-9,11H2,1H3/t17-,18-/m0/s1
InChIKeyVIMWLXBDGDXBMK-ROUUACIJSA-N
XLogP4.04
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86957499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 134005126
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 55589450
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(3-methylcyclohexyl)acetamide
CID 134005288
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92560101
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
CID 86905280

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 95975011) is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCS[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is VIMWLXBDGDXBMK-ROUUACIJSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-12-14(15-10-13(20)6-7-16(15)21-12)11-19(23)22-8-9-24-18-5-3-2-4-17(18)22/h6-7,10,17-18,21H,2-5,8-9,11H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 346.47 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 95975011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).