(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

C32H28F3N5O5S — CID 155194091

IUPAC(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1
InChIInChI=1S/C32H28F3N5O5S/c1-16-36-22-10-9-19(13-25(22)46-16)39(2)31(41)30-29(42-3)27(28-24(44-30)15-43-32(45-28)17-7-5-4-6-8-17)40-14-23(37-38-40)18-11-20(33)26(35)21(34)12-18/h4-14,24,27-30,32H,15H2,1-3H3/t24-,27+,28+,29-,30-,32+/m1/s1
InChIKeyNOEXRUQPMXGFEL-BIJUGNEDSA-N
MW651.67 g/mol
LogP5.38
Rot. Bonds6

About (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

(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 (PubChem CID 155194091) has the molecular formula C32H28F3N5O5S and a molecular weight of 651.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155194091
Molecular FormulaC32H28F3N5O5S
Molecular Weight651.67 g/mol
Exact Mass651.18
IUPAC Name(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1
InChIInChI=1S/C32H28F3N5O5S/c1-16-36-22-10-9-19(13-25(22)46-16)39(2)31(41)30-29(42-3)27(28-24(44-30)15-43-32(45-28)17-7-5-4-6-8-17)40-14-23(37-38-40)18-11-20(33)26(35)21(34)12-18/h4-14,24,27-30,32H,15H2,1-3H3/t24-,27+,28+,29-,30-,32+/m1/s1
InChIKeyNOEXRUQPMXGFEL-BIJUGNEDSA-N
XLogP5.38
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1.
What is the InChIKey of (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?
The InChIKey is NOEXRUQPMXGFEL-BIJUGNEDSA-N. The full InChI is InChI=1S/C32H28F3N5O5S/c1-16-36-22-10-9-19(13-25(22)46-16)39(2)31(41)30-29(42-3)27(28-24(44-30)15-43-32(45-28)17-7-5-4-6-8-17)40-14-23(37-38-40)18-11-20(33)26(35)21(34)12-18/h4-14,24,27-30,32H,15H2,1-3H3/t24-,27+,28+,29-,30-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.67 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155194091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).