3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile

C26H23ClN6O4S2 — CID 155570926

IUPAC3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile
SMILESCOC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(C)cnc1C#N
InChIInChI=1S/C26H23ClN6O4S2/c1-14-8-19(16(9-28)29-10-14)39-26-23(34-2)21(33-11-17(31-32-33)24-30-20(27)13-38-24)22-18(36-26)12-35-25(37-22)15-6-4-3-5-7-15/h3-8,10-11,13,18,21-23,25-26H,12H2,1-2H3/t18?,21?,22-,23?,25?,26+/m0/s1
InChIKeySEDOJPXWQQHAGL-RTGIKNPXSA-N
MW583.10 g/mol
LogP4.82
Rot. Bonds6

About 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile

3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile (PubChem CID 155570926) has the molecular formula C26H23ClN6O4S2 and a molecular weight of 583.10 g/mol. Its IUPAC name is 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile
PubChem CID155570926
Molecular FormulaC26H23ClN6O4S2
Molecular Weight583.10 g/mol
Exact Mass582.09
IUPAC Name3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile
SMILESCOC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(C)cnc1C#N
InChIInChI=1S/C26H23ClN6O4S2/c1-14-8-19(16(9-28)29-10-14)39-26-23(34-2)21(33-11-17(31-32-33)24-30-20(27)13-38-24)22-18(36-26)12-35-25(37-22)15-6-4-3-5-7-15/h3-8,10-11,13,18,21-23,25-26H,12H2,1-2H3/t18?,21?,22-,23?,25?,26+/m0/s1
InChIKeySEDOJPXWQQHAGL-RTGIKNPXSA-N
XLogP4.82
TPSA117.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile?
The IUPAC name of 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile (CID 155570926) is 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile is COC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(C)cnc1C#N.
What is the InChIKey of 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile?
The InChIKey is SEDOJPXWQQHAGL-RTGIKNPXSA-N. The full InChI is InChI=1S/C26H23ClN6O4S2/c1-14-8-19(16(9-28)29-10-14)39-26-23(34-2)21(33-11-17(31-32-33)24-30-20(27)13-38-24)22-18(36-26)12-35-25(37-22)15-6-4-3-5-7-15/h3-8,10-11,13,18,21-23,25-26H,12H2,1-2H3/t18?,21?,22-,23?,25?,26+/m0/s1.
What are the key properties of 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile?
3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile has a molecular weight of 583.10 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-methylpyridine-2-carbonitrile is sourced from PubChem (CID 155570926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).