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

C29H26ClN7O4S2 — CID 155570864

IUPAC4-[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
SMILESCOC1C(n2cc(-c3csc(N)n3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1-c1ccncc1
InChIInChI=1S/C29H26ClN7O4S2/c1-38-26-24(37-13-19(35-36-37)20-15-42-29(31)34-20)25-21(14-39-27(41-25)17-5-3-2-4-6-17)40-28(26)43-22-11-18(30)12-33-23(22)16-7-9-32-10-8-16/h2-13,15,21,24-28H,14H2,1H3,(H2,31,34)/t21?,24?,25-,26?,27?,28+/m0/s1
InChIKeyVPDOOFZVCRSCEM-LRYKQBMJSA-N
MW636.16 g/mol
LogP5.28
Rot. Bonds7

About 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

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 (PubChem CID 155570864) has the molecular formula C29H26ClN7O4S2 and a molecular weight of 636.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155570864
Molecular FormulaC29H26ClN7O4S2
Molecular Weight636.16 g/mol
Exact Mass635.12
IUPAC Name4-[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
SMILESCOC1C(n2cc(-c3csc(N)n3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1-c1ccncc1
InChIInChI=1S/C29H26ClN7O4S2/c1-38-26-24(37-13-19(35-36-37)20-15-42-29(31)34-20)25-21(14-39-27(41-25)17-5-3-2-4-6-17)40-28(26)43-22-11-18(30)12-33-23(22)16-7-9-32-10-8-16/h2-13,15,21,24-28H,14H2,1H3,(H2,31,34)/t21?,24?,25-,26?,27?,28+/m0/s1
InChIKeyVPDOOFZVCRSCEM-LRYKQBMJSA-N
XLogP5.28
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.16
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C(n2cc(-c3csc(N)n3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1-c1ccncc1.
What is the InChIKey of 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?
The InChIKey is VPDOOFZVCRSCEM-LRYKQBMJSA-N. The full InChI is InChI=1S/C29H26ClN7O4S2/c1-38-26-24(37-13-19(35-36-37)20-15-42-29(31)34-20)25-21(14-39-27(41-25)17-5-3-2-4-6-17)40-28(26)43-22-11-18(30)12-33-23(22)16-7-9-32-10-8-16/h2-13,15,21,24-28H,14H2,1H3,(H2,31,34)/t21?,24?,25-,26?,27?,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.16 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155570864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).