(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]dioxine-6-carbohydrazide

C20H21ClN6O5S — CID 155573225

IUPAC(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]dioxine-6-carbohydrazide
SMILESCOC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(=O)NN
InChIInChI=1S/C20H21ClN6O5S/c1-29-16-14(27-7-11(25-26-27)19-23-13(21)9-33-19)15-12(31-17(16)18(28)24-22)8-30-20(32-15)10-5-3-2-4-6-10/h2-7,9,12,14-17,20H,8,22H2,1H3,(H,24,28)/t12?,14?,15-,16?,17+,20?/m0/s1
InChIKeyNKKWRQBNMLXJCJ-WEUAHNDRSA-N
MW492.95 g/mol
LogP1.48
Rot. Bonds5

About (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]dioxine-6-carbohydrazide

(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]dioxine-6-carbohydrazide (PubChem CID 155573225) has the molecular formula C20H21ClN6O5S and a molecular weight of 492.95 g/mol. Its IUPAC name is (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]dioxine-6-carbohydrazide.

Molecular Properties

Compound Name(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]dioxine-6-carbohydrazide
PubChem CID155573225
Molecular FormulaC20H21ClN6O5S
Molecular Weight492.95 g/mol
Exact Mass492.10
IUPAC Name(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]dioxine-6-carbohydrazide
SMILESCOC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(=O)NN
InChIInChI=1S/C20H21ClN6O5S/c1-29-16-14(27-7-11(25-26-27)19-23-13(21)9-33-19)15-12(31-17(16)18(28)24-22)8-30-20(32-15)10-5-3-2-4-6-10/h2-7,9,12,14-17,20H,8,22H2,1H3,(H,24,28)/t12?,14?,15-,16?,17+,20?/m0/s1
InChIKeyNKKWRQBNMLXJCJ-WEUAHNDRSA-N
XLogP1.48
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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]dioxine-6-carbohydrazide?
The IUPAC name of (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]dioxine-6-carbohydrazide (CID 155573225) is (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]dioxine-6-carbohydrazide.
What is the SMILES notation for (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]dioxine-6-carbohydrazide?
The canonical SMILES for (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]dioxine-6-carbohydrazide is COC1C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(=O)NN.
What is the InChIKey of (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]dioxine-6-carbohydrazide?
The InChIKey is NKKWRQBNMLXJCJ-WEUAHNDRSA-N. The full InChI is InChI=1S/C20H21ClN6O5S/c1-29-16-14(27-7-11(25-26-27)19-23-13(21)9-33-19)15-12(31-17(16)18(28)24-22)8-30-20(32-15)10-5-3-2-4-6-10/h2-7,9,12,14-17,20H,8,22H2,1H3,(H,24,28)/t12?,14?,15-,16?,17+,20?/m0/s1.
What are the key properties of (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]dioxine-6-carbohydrazide?
(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]dioxine-6-carbohydrazide has a molecular weight of 492.95 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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]dioxine-6-carbohydrazide is sourced from PubChem (CID 155573225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).