5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C22H28N4OS — CID 135898832

IUPAC5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)c1C
InChIInChI=1S/C22H28N4OS/c1-14-7-5-9-20(16(14)3)23-22-25-24-21(13-28-22)19-11-15(2)26(17(19)4)12-18-8-6-10-27-18/h5,7,9,11,18H,6,8,10,12-13H2,1-4H3,(H,23,25)
InChIKeyDRFJGHSWLXBLJZ-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.63
Rot. Bonds4

About 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135898832) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135898832
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)c1C
InChIInChI=1S/C22H28N4OS/c1-14-7-5-9-20(16(14)3)23-22-25-24-21(13-28-22)19-11-15(2)26(17(19)4)12-18-8-6-10-27-18/h5,7,9,11,18H,6,8,10,12-13H2,1-4H3,(H,23,25)
InChIKeyDRFJGHSWLXBLJZ-UHFFFAOYSA-N
XLogP4.63
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802897
N-(3,4-dichlorophenyl)-5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135892986
N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672880
5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672731
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135767658
5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672759
methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
CID 135512284
N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135519656
5-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672777
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135840292
5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(4-methoxyphenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
CID 135964042

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135898832) is 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cccc(/N=C2/NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)c1C.
What is the InChIKey of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is DRFJGHSWLXBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-14-7-5-9-20(16(14)3)23-22-25-24-21(13-28-22)19-11-15(2)26(17(19)4)12-18-8-6-10-27-18/h5,7,9,11,18H,6,8,10,12-13H2,1-4H3,(H,23,25).
What are the key properties of 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 396.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135898832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).