(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C24H24FN5O4S — CID 175500978

IUPAC(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCc1nc([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](N)[C@H]2O)n(-c2cc(F)c3nc(C)sc3c2)n1
InChIInChI=1S/C24H24FN5O4S/c1-11-27-23(30(29-11)14-8-15(25)19-17(9-14)35-12(2)28-19)22-20(31)18(26)21-16(33-22)10-32-24(34-21)13-6-4-3-5-7-13/h3-9,16,18,20-22,24,31H,10,26H2,1-2H3/t16-,18-,20-,21+,22-,24?/m1/s1
InChIKeyQHJBPIJMXHAFKL-CNOZPQHXSA-N
MW497.55 g/mol
LogP2.88
Rot. Bonds3

About (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 175500978) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID175500978
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCc1nc([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](N)[C@H]2O)n(-c2cc(F)c3nc(C)sc3c2)n1
InChIInChI=1S/C24H24FN5O4S/c1-11-27-23(30(29-11)14-8-15(25)19-17(9-14)35-12(2)28-19)22-20(31)18(26)21-16(33-22)10-32-24(34-21)13-6-4-3-5-7-13/h3-9,16,18,20-22,24,31H,10,26H2,1-2H3/t16-,18-,20-,21+,22-,24?/m1/s1
InChIKeyQHJBPIJMXHAFKL-CNOZPQHXSA-N
XLogP2.88
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
CID 164563084
(6S,8aR)-6-[2-(2,5-dibromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020467
tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 164563060
(6S,8aR)-6-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020453
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-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 138516864
(6S,8aR)-8-azido-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174084573
(8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175183334
6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole
CID 155146012
(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
tert-butyl N-[[7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 167154148
(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
CID 175500939

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 175500978) is (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is Cc1nc([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](N)[C@H]2O)n(-c2cc(F)c3nc(C)sc3c2)n1.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is QHJBPIJMXHAFKL-CNOZPQHXSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-11-27-23(30(29-11)14-8-15(25)19-17(9-14)35-12(2)28-19)22-20(31)18(26)21-16(33-22)10-32-24(34-21)13-6-4-3-5-7-13/h3-9,16,18,20-22,24,31H,10,26H2,1-2H3/t16-,18-,20-,21+,22-,24?/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 497.55 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 175500978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).