5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide

C33H33FN8O4S — CID 163938144

IUPAC5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)c1nc([C@H]2C[C@@H](N(N)/C=C(\N)c3cccc(F)c3)[C@H]3OC(c4ccccc4)OC[C@H]3O2)n(-c2ccc3nc(C)sc3c2)n1
InChIInChI=1S/C33H33FN8O4S/c1-18-38-24-12-11-22(14-28(24)47-18)42-31(39-30(40-42)32(43)37-2)26-15-25(41(36)16-23(35)20-9-6-10-21(34)13-20)29-27(45-26)17-44-33(46-29)19-7-4-3-5-8-19/h3-14,16,25-27,29,33H,15,17,35-36H2,1-2H3,(H,37,43)/b23-16-/t25-,26-,27-,29-,33?/m1/s1
InChIKeyROPPCVRHKMXDDY-HPQVRQERSA-N
MW656.74 g/mol
LogP4.13
Rot. Bonds7

About 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide

5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 163938144) has the molecular formula C33H33FN8O4S and a molecular weight of 656.74 g/mol. Its IUPAC name is 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide
PubChem CID163938144
Molecular FormulaC33H33FN8O4S
Molecular Weight656.74 g/mol
Exact Mass656.23
IUPAC Name5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)c1nc([C@H]2C[C@@H](N(N)/C=C(\N)c3cccc(F)c3)[C@H]3OC(c4ccccc4)OC[C@H]3O2)n(-c2ccc3nc(C)sc3c2)n1
InChIInChI=1S/C33H33FN8O4S/c1-18-38-24-12-11-22(14-28(24)47-18)42-31(39-30(40-42)32(43)37-2)26-15-25(41(36)16-23(35)20-9-6-10-21(34)13-20)29-27(45-26)17-44-33(46-29)19-7-4-3-5-8-19/h3-14,16,25-27,29,33H,15,17,35-36H2,1-2H3,(H,37,43)/b23-16-/t25-,26-,27-,29-,33?/m1/s1
InChIKeyROPPCVRHKMXDDY-HPQVRQERSA-N
XLogP4.13
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[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]-1,2,4-triazole-3-carboxylate
CID 142552368
(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
2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol
CID 142552404
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
(2S,4aR,6R,7R,8R,8aR)-7-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-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-carboxamide
CID 155194091
8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 155708987
(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 155573188
5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 138516577
N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 39355615
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 124918908
8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 167154170
1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine
CID 142561540

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide (CID 163938144) is 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide is CNC(=O)c1nc([C@H]2C[C@@H](N(N)/C=C(\N)c3cccc(F)c3)[C@H]3OC(c4ccccc4)OC[C@H]3O2)n(-c2ccc3nc(C)sc3c2)n1.
What is the InChIKey of 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ROPPCVRHKMXDDY-HPQVRQERSA-N. The full InChI is InChI=1S/C33H33FN8O4S/c1-18-38-24-12-11-22(14-28(24)47-18)42-31(39-30(40-42)32(43)37-2)26-15-25(41(36)16-23(35)20-9-6-10-21(34)13-20)29-27(45-26)17-44-33(46-29)19-7-4-3-5-8-19/h3-14,16,25-27,29,33H,15,17,35-36H2,1-2H3,(H,37,43)/b23-16-/t25-,26-,27-,29-,33?/m1/s1.
What are the key properties of 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide?
5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 656.74 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 163938144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).