5-[[(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]pyridine-3-carbonitrile

C25H21ClN6O4S2 — CID 155570857

IUPAC5-[[(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]pyridine-3-carbonitrile
SMILESCOC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cncc(C#N)c1
InChIInChI=1S/C25H21ClN6O4S2/c1-33-22-20(32-11-17(30-31-32)23-29-19(26)13-37-23)21-18(12-34-24(36-21)15-5-3-2-4-6-15)35-25(22)38-16-7-14(8-27)9-28-10-16/h2-7,9-11,13,18,20-22,24-25H,12H2,1H3/t18?,20?,21-,22?,24?,25+/m0/s1
InChIKeyUNJJKFLIQOHFMB-HUWRPGJSSA-N
MW569.07 g/mol
LogP4.51
Rot. Bonds6

About 5-[[(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]pyridine-3-carbonitrile

5-[[(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]pyridine-3-carbonitrile (PubChem CID 155570857) has the molecular formula C25H21ClN6O4S2 and a molecular weight of 569.07 g/mol. Its IUPAC name is 5-[[(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]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(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]pyridine-3-carbonitrile
PubChem CID155570857
Molecular FormulaC25H21ClN6O4S2
Molecular Weight569.07 g/mol
Exact Mass568.08
IUPAC Name5-[[(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]pyridine-3-carbonitrile
SMILESCOC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cncc(C#N)c1
InChIInChI=1S/C25H21ClN6O4S2/c1-33-22-20(32-11-17(30-31-32)23-29-19(26)13-37-23)21-18(12-34-24(36-21)15-5-3-2-4-6-15)35-25(22)38-16-7-14(8-27)9-28-10-16/h2-7,9-11,13,18,20-22,24-25H,12H2,1H3/t18?,20?,21-,22?,24?,25+/m0/s1
InChIKeyUNJJKFLIQOHFMB-HUWRPGJSSA-N
XLogP4.51
TPSA117.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[[(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]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(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]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(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]pyridine-3-carbonitrile (CID 155570857) is 5-[[(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]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(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]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(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]pyridine-3-carbonitrile is COC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cncc(C#N)c1.
What is the InChIKey of 5-[[(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]pyridine-3-carbonitrile?
The InChIKey is UNJJKFLIQOHFMB-HUWRPGJSSA-N. The full InChI is InChI=1S/C25H21ClN6O4S2/c1-33-22-20(32-11-17(30-31-32)23-29-19(26)13-37-23)21-18(12-34-24(36-21)15-5-3-2-4-6-15)35-25(22)38-16-7-14(8-27)9-28-10-16/h2-7,9-11,13,18,20-22,24-25H,12H2,1H3/t18?,20?,21-,22?,24?,25+/m0/s1.
What are the key properties of 5-[[(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]pyridine-3-carbonitrile?
5-[[(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]pyridine-3-carbonitrile has a molecular weight of 569.07 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(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]pyridine-3-carbonitrile is sourced from PubChem (CID 155570857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).