2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole

C26H24BrFN4O4S2 — CID 155462763

IUPAC2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole
SMILESCO[C@H]1C(n2cc(-c3nc(C)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Br)ccc1F
InChIInChI=1S/C26H24BrFN4O4S2/c1-14-13-37-24(29-14)18-11-32(31-30-18)21-22-19(12-34-25(36-22)15-6-4-3-5-7-15)35-26(23(21)33-2)38-20-10-16(27)8-9-17(20)28/h3-11,13,19,21-23,25-26H,12H2,1-2H3/t19?,21?,22-,23-,25?,26+/m0/s1
InChIKeyRXRULNOQMMBCLG-UEQIUMHASA-N
MW619.54 g/mol
LogP5.80
Rot. Bonds6

About 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole

2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole (PubChem CID 155462763) has the molecular formula C26H24BrFN4O4S2 and a molecular weight of 619.54 g/mol. Its IUPAC name is 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole
PubChem CID155462763
Molecular FormulaC26H24BrFN4O4S2
Molecular Weight619.54 g/mol
Exact Mass618.04
IUPAC Name2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole
SMILESCO[C@H]1C(n2cc(-c3nc(C)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Br)ccc1F
InChIInChI=1S/C26H24BrFN4O4S2/c1-14-13-37-24(29-14)18-11-32(31-30-18)21-22-19(12-34-25(36-22)15-6-4-3-5-7-15)35-26(23(21)33-2)38-20-10-16(27)8-9-17(20)28/h3-11,13,19,21-23,25-26H,12H2,1-2H3/t19?,21?,22-,23-,25?,26+/m0/s1
InChIKeyRXRULNOQMMBCLG-UEQIUMHASA-N
XLogP5.80
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
CID 166951088
2-[[(6R,7S,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-chlorobenzonitrile
CID 166951119
5-[3-[[(6R,7S,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]pyrimidine
CID 162699962
4-[1-[(6R,8aR)-6-[(5-chloro-2-pyridin-4-yl-3-pyridinyl)sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-amine
CID 155570864
3-chloro-5-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
CID 166951218
azetidin-1-yl-[4-chloro-2-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]phenyl]methanone
CID 166951213
azetidin-1-yl-[5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-2-pyridinyl]methanone
CID 166951287
2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole
CID 166587161
methyl (4aR,6R,7R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 142552200
tert-butyl N-[4-[1-[(6R,8S,8aR)-6-[[5-chloro-2-(1,3-oxazol-2-yl)-3-pyridinyl]sulfanyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 166587108
(4aR,6R,7R,8R,8aR)-8-azido-6-(5-bromo-2-fluorophenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175239137
6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 166881730

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole (CID 155462763) is 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole is CO[C@H]1C(n2cc(-c3nc(C)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Br)ccc1F.
What is the InChIKey of 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole?
The InChIKey is RXRULNOQMMBCLG-UEQIUMHASA-N. The full InChI is InChI=1S/C26H24BrFN4O4S2/c1-14-13-37-24(29-14)18-11-32(31-30-18)21-22-19(12-34-25(36-22)15-6-4-3-5-7-15)35-26(23(21)33-2)38-20-10-16(27)8-9-17(20)28/h3-11,13,19,21-23,25-26H,12H2,1-2H3/t19?,21?,22-,23-,25?,26+/m0/s1.
What are the key properties of 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole?
2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole has a molecular weight of 619.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 155462763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).