1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione

C16H23N3O2S — CID 124886748

IUPAC1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione
SMILESCn1cc(C(=O)CCC(=O)N2CCS[C@H]3CCCC[C@H]32)cn1
InChIInChI=1S/C16H23N3O2S/c1-18-11-12(10-17-18)14(20)6-7-16(21)19-8-9-22-15-5-3-2-4-13(15)19/h10-11,13,15H,2-9H2,1H3/t13-,15+/m1/s1
InChIKeyHKAUUUBYOJKQNU-HIFRSBDPSA-N
MW321.45 g/mol
LogP2.27
Rot. Bonds4

About 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione

1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione (PubChem CID 124886748) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione
PubChem CID124886748
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione
SMILESCn1cc(C(=O)CCC(=O)N2CCS[C@H]3CCCC[C@H]32)cn1
InChIInChI=1S/C16H23N3O2S/c1-18-11-12(10-17-18)14(20)6-7-16(21)19-8-9-22-15-5-3-2-4-13(15)19/h10-11,13,15H,2-9H2,1H3/t13-,15+/m1/s1
InChIKeyHKAUUUBYOJKQNU-HIFRSBDPSA-N
XLogP2.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-3-(3-methylimidazol-4-yl)propan-1-one
CID 125140028
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120689094
3-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82416925
1-(1-methylpyrazol-4-yl)-3-methylsulfanylpropan-1-one
CID 105082349
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119807411
3-(4-fluorophenyl)-1-[(2R)-2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]propan-1-one
CID 124592360
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
3-(dimethylamino)-1-(1-methylpyrazol-4-yl)propan-1-one
CID 115345842
1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one
CID 105082295
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
2-[(2S)-1-[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 98248444
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride
CID 120992044

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione?
The IUPAC name of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione (CID 124886748) is 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione?
The canonical SMILES for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione is Cn1cc(C(=O)CCC(=O)N2CCS[C@H]3CCCC[C@H]32)cn1.
What is the InChIKey of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione?
The InChIKey is HKAUUUBYOJKQNU-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-18-11-12(10-17-18)14(20)6-7-16(21)19-8-9-22-15-5-3-2-4-13(15)19/h10-11,13,15H,2-9H2,1H3/t13-,15+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione?
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione has a molecular weight of 321.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione is sourced from PubChem (CID 124886748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).