4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide

C30H33N7O3S — CID 122686365

IUPAC4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc([N+]4([O-])CCS(=O)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O3S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(37(38)12-16-41(39)17-13-37)32-30(24)36(25)29(21-6-4-3-5-7-21)22-10-14-40-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3/t29-,37?,41?/m1/s1
InChIKeyWYWPSMAJHLZEQL-JELKXEOTSA-N
MW571.71 g/mol
LogP4.27
Rot. Bonds5

About 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide

4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide (PubChem CID 122686365) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide.

Molecular Properties

Compound Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide
PubChem CID122686365
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc([N+]4([O-])CCS(=O)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O3S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(37(38)12-16-41(39)17-13-37)32-30(24)36(25)29(21-6-4-3-5-7-21)22-10-14-40-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3/t29-,37?,41?/m1/s1
InChIKeyWYWPSMAJHLZEQL-JELKXEOTSA-N
XLogP4.27
TPSA110.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide with MolForge

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Related Compounds

1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol
CID 122687065
5-(3,5-dimethyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122694899
4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 122694878
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
CID 160731815
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
5-bromo-10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 150924259
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide?
The IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide (CID 122686365) is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide.
What is the SMILES notation for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide?
The canonical SMILES for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide is Cc1nnn(C)c1-c1cnc2c3ccc([N+]4([O-])CCS(=O)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide?
The InChIKey is WYWPSMAJHLZEQL-JELKXEOTSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(37(38)12-16-41(39)17-13-37)32-30(24)36(25)29(21-6-4-3-5-7-21)22-10-14-40-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3/t29-,37?,41?/m1/s1.
What are the key properties of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide?
4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide has a molecular weight of 571.71 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-4-oxido-1,4-thiazinan-4-ium 1-oxide is sourced from PubChem (CID 122686365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).