4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide

C31H33N5O4S — CID 122694879

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33N5O4S/c1-20-28(21(2)40-34-20)24-18-26-29(32-19-24)25-8-9-27(35-12-16-41(37,38)17-13-35)33-31(25)36(26)30(22-6-4-3-5-7-22)23-10-14-39-15-11-23/h3-9,18-19,23,30H,10-17H2,1-2H3/t30-/m1/s1
InChIKeyGAYKBLQRBQALIU-SSEXGKCCSA-N
MW571.70 g/mol
LogP5.11
Rot. Bonds5

About 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide

4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide (PubChem CID 122694879) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide
PubChem CID122694879
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33N5O4S/c1-20-28(21(2)40-34-20)24-18-26-29(32-19-24)25-8-9-27(35-12-16-41(37,38)17-13-35)33-31(25)36(26)30(22-6-4-3-5-7-22)23-10-14-39-15-11-23/h3-9,18-19,23,30H,10-17H2,1-2H3/t30-/m1/s1
InChIKeyGAYKBLQRBQALIU-SSEXGKCCSA-N
XLogP5.11
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide (CID 122694879) is 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide is Cc1noc(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide?
The InChIKey is GAYKBLQRBQALIU-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-20-28(21(2)40-34-20)24-18-26-29(32-19-24)25-8-9-27(35-12-16-41(37,38)17-13-35)33-31(25)36(26)30(22-6-4-3-5-7-22)23-10-14-39-15-11-23/h3-9,18-19,23,30H,10-17H2,1-2H3/t30-/m1/s1.
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide?
4-[5-(3,5-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide has a molecular weight of 571.70 g/mol, XLogP of 5.11, 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-dimethyl-1,2-oxazol-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]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 122694879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).