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

C15H23N3OS — CID 125140028

IUPAC1-[(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
SMILESCn1cncc1CCC(=O)N1CCS[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H23N3OS/c1-17-11-16-10-12(17)6-7-15(19)18-8-9-20-14-5-3-2-4-13(14)18/h10-11,13-14H,2-9H2,1H3/t13-,14+/m1/s1
InChIKeyRMZZULQHJSZYMY-KGLIPLIRSA-N
MW293.44 g/mol
LogP2.24
Rot. Bonds3

About 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

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 (PubChem CID 125140028) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID125140028
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-[(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
SMILESCn1cncc1CCC(=O)N1CCS[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H23N3OS/c1-17-11-16-10-12(17)6-7-15(19)18-8-9-20-14-5-3-2-4-13(14)18/h10-11,13-14H,2-9H2,1H3/t13-,14+/m1/s1
InChIKeyRMZZULQHJSZYMY-KGLIPLIRSA-N
XLogP2.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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]-4-(1-methylpyrazol-4-yl)butane-1,4-dione
CID 124886748
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one
CID 119807382
1-[3-(2-methoxyethyl)morpholin-4-yl]-3-(3-methylimidazol-4-yl)propan-1-one
CID 154739322
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
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
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95300977
3-(2-chlorophenyl)-4-[3-(3-methylimidazol-4-yl)propanoyl]piperazin-2-one
CID 126797541
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
2-[1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79546696
(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine
CID 155982518
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 124777152
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083

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]-3-(3-methylimidazol-4-yl)propan-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cncc1CCC(=O)N1CCS[C@H]2CCCC[C@H]21.
What is the InChIKey of 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?
The InChIKey is RMZZULQHJSZYMY-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-17-11-16-10-12(17)6-7-15(19)18-8-9-20-14-5-3-2-4-13(14)18/h10-11,13-14H,2-9H2,1H3/t13-,14+/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]-3-(3-methylimidazol-4-yl)propan-1-one?
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 has a molecular weight of 293.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3-(3-methylimidazol-4-yl)propan-1-one is sourced from PubChem (CID 125140028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).