(6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide

C19H18N6O5S — CID 155573207

IUPAC(6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
SMILESNNC(=O)[C@@H]1OC2COC(c3ccccc3)OC2=C(n2cc(-c3nccs3)nn2)C1O
InChIInChI=1S/C19H18N6O5S/c20-22-17(27)16-14(26)13(25-8-11(23-24-25)18-21-6-7-31-18)15-12(29-16)9-28-19(30-15)10-4-2-1-3-5-10/h1-8,12,14,16,19,26H,9,20H2,(H,22,27)/t12?,14?,16-,19?/m1/s1
InChIKeyUCIJBUIUPMCVNB-FBDSPWFBSA-N
MW442.46 g/mol
LogP0.43
Rot. Bonds4

About (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide

(6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide (PubChem CID 155573207) has the molecular formula C19H18N6O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide.

Molecular Properties

Compound Name(6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
PubChem CID155573207
Molecular FormulaC19H18N6O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Name(6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
SMILESNNC(=O)[C@@H]1OC2COC(c3ccccc3)OC2=C(n2cc(-c3nccs3)nn2)C1O
InChIInChI=1S/C19H18N6O5S/c20-22-17(27)16-14(26)13(25-8-11(23-24-25)18-21-6-7-31-18)15-12(29-16)9-28-19(30-15)10-4-2-1-3-5-10/h1-8,12,14,16,19,26H,9,20H2,(H,22,27)/t12?,14?,16-,19?/m1/s1
InChIKeyUCIJBUIUPMCVNB-FBDSPWFBSA-N
XLogP0.43
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 50.43
H-Bond Donors ≤ 53
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)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The IUPAC name of (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide (CID 155573207) is (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide.
What is the SMILES notation for (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The canonical SMILES for (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide is NNC(=O)[C@@H]1OC2COC(c3ccccc3)OC2=C(n2cc(-c3nccs3)nn2)C1O.
What is the InChIKey of (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The InChIKey is UCIJBUIUPMCVNB-FBDSPWFBSA-N. The full InChI is InChI=1S/C19H18N6O5S/c20-22-17(27)16-14(26)13(25-8-11(23-24-25)18-21-6-7-31-18)15-12(29-16)9-28-19(30-15)10-4-2-1-3-5-10/h1-8,12,14,16,19,26H,9,20H2,(H,22,27)/t12?,14?,16-,19?/m1/s1.
What are the key properties of (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
(6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide has a molecular weight of 442.46 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-hydroxy-2-phenyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-4,4a,6,7-tetrahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide is sourced from PubChem (CID 155573207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).