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

C19H19ClN6O5S — CID 164848575

IUPAC(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
SMILESNNC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1O
InChIInChI=1S/C19H19ClN6O5S/c20-12-8-32-18(22-12)10-6-26(25-24-10)13-14(27)16(17(28)23-21)30-11-7-29-19(31-15(11)13)9-4-2-1-3-5-9/h1-6,8,11,13-16,19,27H,7,21H2,(H,23,28)/t11?,13-,14?,15+,16-,19?/m1/s1
InChIKeyQBYVJZBPHLUMLP-RYHPBQCVSA-N
MW478.92 g/mol
LogP0.83
Rot. Bonds4

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

(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide (PubChem CID 164848575) has the molecular formula C19H19ClN6O5S and a molecular weight of 478.92 g/mol. Its IUPAC name is (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide.

Molecular Properties

Compound Name(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
PubChem CID164848575
Molecular FormulaC19H19ClN6O5S
Molecular Weight478.92 g/mol
Exact Mass478.08
IUPAC Name(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide
SMILESNNC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1O
InChIInChI=1S/C19H19ClN6O5S/c20-12-8-32-18(22-12)10-6-26(25-24-10)13-14(27)16(17(28)23-21)30-11-7-29-19(31-15(11)13)9-4-2-1-3-5-9/h1-6,8,11,13-16,19,27H,7,21H2,(H,23,28)/t11?,13-,14?,15+,16-,19?/m1/s1
InChIKeyQBYVJZBPHLUMLP-RYHPBQCVSA-N
XLogP0.83
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 50.83
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'}

Analyze (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The IUPAC name of (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide (CID 164848575) is (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide.
What is the SMILES notation for (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The canonical SMILES for (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide is NNC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1O.
What is the InChIKey of (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
The InChIKey is QBYVJZBPHLUMLP-RYHPBQCVSA-N. The full InChI is InChI=1S/C19H19ClN6O5S/c20-12-8-32-18(22-12)10-6-26(25-24-10)13-14(27)16(17(28)23-21)30-11-7-29-19(31-15(11)13)9-4-2-1-3-5-9/h1-6,8,11,13-16,19,27H,7,21H2,(H,23,28)/t11?,13-,14?,15+,16-,19?/m1/s1.
What are the key properties of (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide?
(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide has a molecular weight of 478.92 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbohydrazide is sourced from PubChem (CID 164848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).