4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide

C26H33N7O3S — CID 147431323

IUPAC4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4C)nc3n([C@H](C)C3CCOCC3)c2c1
InChIInChI=1S/C26H33N7O3S/c1-16-15-37(34,35)12-9-32(16)23-6-5-21-24-22(13-20(14-27-24)25-17(2)29-30-31(25)4)33(26(21)28-23)18(3)19-7-10-36-11-8-19/h5-6,13-14,16,18-19H,7-12,15H2,1-4H3/t16?,18-/m1/s1
InChIKeyDUJWOZDBLFEARH-UHUGOGIASA-N
MW523.66 g/mol
LogP3.30
Rot. Bonds4

About 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide

4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 147431323) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID147431323
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4C)nc3n([C@H](C)C3CCOCC3)c2c1
InChIInChI=1S/C26H33N7O3S/c1-16-15-37(34,35)12-9-32(16)23-6-5-21-24-22(13-20(14-27-24)25-17(2)29-30-31(25)4)33(26(21)28-23)18(3)19-7-10-36-11-8-19/h5-6,13-14,16,18-19H,7-12,15H2,1-4H3/t16?,18-/m1/s1
InChIKeyDUJWOZDBLFEARH-UHUGOGIASA-N
XLogP3.30
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-methyl-4-[1-[(1R)-1-methylsulfonylethyl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720885
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
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N-[6-(2,2-dioxo-2lambda6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 77107360
7-[2-(4-Methylpiperazin-1-yl)-4-pyridinyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 132209432
US9725449, Example 227
CID 122686350
US9725449, Example 270
CID 122686547
US9725449, Example 228
CID 122686598
US9725449, Example 268
CID 122687154
US9725449, Example 269
CID 122687286
US9725449, Example 237
CID 122694887
US9725449, Example 277
CID 122694904
US9725449, Example 341
CID 122694943

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide (CID 147431323) is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4C)nc3n([C@H](C)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is DUJWOZDBLFEARH-UHUGOGIASA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-16-15-37(34,35)12-9-32(16)23-6-5-21-24-22(13-20(14-27-24)25-17(2)29-30-31(25)4)33(26(21)28-23)18(3)19-7-10-36-11-8-19/h5-6,13-14,16,18-19H,7-12,15H2,1-4H3/t16?,18-/m1/s1.
What are the key properties of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 523.66 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 147431323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).