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;ethane

C30H40F3N3O2S — CID 142896716

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;ethane
SMILESCC.O=C(C1=NCCCS1)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1
InChIInChI=1S/C28H34F3N3O2S.C2H6/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;1-2/h2-3,16,18-19,33H,1,4-15,17H2;1-2H3
InChIKeyKZAFYRBWMSLYGX-UHFFFAOYSA-N
MW563.73 g/mol
LogP6.54
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;ethane

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;ethane (PubChem CID 142896716) has the molecular formula C30H40F3N3O2S and a molecular weight of 563.73 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;ethane.

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;ethane
PubChem CID142896716
Molecular FormulaC30H40F3N3O2S
Molecular Weight563.73 g/mol
Exact Mass563.28
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;ethane
SMILESCC.O=C(C1=NCCCS1)C1(CCN2CCC3Cc4[nH]c5ccc(C(F)(F)F)cc5c4CC3C2)CCOCC1
InChIInChI=1S/C28H34F3N3O2S.C2H6/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;1-2/h2-3,16,18-19,33H,1,4-15,17H2;1-2H3
InChIKeyKZAFYRBWMSLYGX-UHFFFAOYSA-N
XLogP6.54
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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;ethane with MolForge

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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;ethane?
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;ethane (CID 142896716) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is KZAFYRBWMSLYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2S.C2H6/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;1-2/h2-3,16,18-19,33H,1,4-15,17H2;1-2H3.
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;ethane?
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;ethane has a molecular weight of 563.73 g/mol, XLogP of 6.54, 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;ethane is sourced from PubChem (CID 142896716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).