5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone

C28H34F3N3O2S — CID 142896717

IUPAC5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone
SMILESO=C(C1=NCCCS1)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1
InChIInChI=1S/C28H34F3N3O2S/c29-28(30,31)20-2-3-23-22(16-20)21-14-19-17-34(9-4-18(19)15-24(21)33-23)10-5-27(6-11-36-12-7-27)25(35)26-32-8-1-13-37-26/h2-3,16,18-19,33H,1,4-15,17H2
InChIKeyMPDGKFLMVANNKW-UHFFFAOYSA-N
MW533.66 g/mol
LogP5.51
Rot. Bonds5

About 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone

5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone (PubChem CID 142896717) has the molecular formula C28H34F3N3O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone.

Molecular Properties

Compound Name5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone
PubChem CID142896717
Molecular FormulaC28H34F3N3O2S
Molecular Weight533.66 g/mol
Exact Mass533.23
IUPAC Name5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone
SMILESO=C(C1=NCCCS1)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1
InChIInChI=1S/C28H34F3N3O2S/c29-28(30,31)20-2-3-23-22(16-20)21-14-19-17-34(9-4-18(19)15-24(21)33-23)10-5-27(6-11-36-12-7-27)25(35)26-32-8-1-13-37-26/h2-3,16,18-19,33H,1,4-15,17H2
InChIKeyMPDGKFLMVANNKW-UHFFFAOYSA-N
XLogP5.51
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone?
The IUPAC name of 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone (CID 142896717) is 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone.
What is the SMILES notation for 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone?
The canonical SMILES for 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone is O=C(C1=NCCCS1)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1.
What is the InChIKey of 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone?
The InChIKey is MPDGKFLMVANNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2S/c29-28(30,31)20-2-3-23-22(16-20)21-14-19-17-34(9-4-18(19)15-24(21)33-23)10-5-27(6-11-36-12-7-27)25(35)26-32-8-1-13-37-26/h2-3,16,18-19,33H,1,4-15,17H2.
What are the key properties of 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone?
5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone has a molecular weight of 533.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-1,3-thiazin-2-yl-[4-[2-[9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]methanone is sourced from PubChem (CID 142896717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).