N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C14H21N3OS — CID 136747208

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCc1noc(C)c1C/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C14H21N3OS/c1-9-12(10(2)18-17-9)7-15-14-16-13-6-4-3-5-11(13)8-19-14/h11,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyXUPDHYHYTRMGNA-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.04
Rot. Bonds2

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747208) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747208
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCc1noc(C)c1C/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C14H21N3OS/c1-9-12(10(2)18-17-9)7-15-14-16-13-6-4-3-5-11(13)8-19-14/h11,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyXUPDHYHYTRMGNA-UHFFFAOYSA-N
XLogP3.04
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine with MolForge

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propan-2-yl-1,3-thiazinan-2-imine
CID 136848336
N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
N-[(4-ethylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747379
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
CID 136757296
N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136993554
N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746998
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 78915034
N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747087
N-(2-morpholin-4-ylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746906
3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
CID 136747074
N-[2-(furan-2-yl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746989
N-[(1-methylsulfanylcyclobutyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136993578

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747208) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is Cc1noc(C)c1C/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is XUPDHYHYTRMGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9-12(10(2)18-17-9)7-15-14-16-13-6-4-3-5-11(13)8-19-14/h11,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 279.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).