[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate

C20H24N4O8S2 — CID 122234276

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C20H24N4O8S2/c1-9(25)21-15-17(31-12(4)28)16(30-11(3)27)13(8-29-10(2)26)32-18(15)22-20-24-23-19(34-20)14-6-5-7-33-14/h5-7,13,15-18H,8H2,1-4H3,(H,21,25)(H,22,24)/t13-,15-,16-,17-,18-/m1/s1
InChIKeyOQMZZVUFRUFWGW-JVNHZCFISA-N
MW512.57 g/mol
LogP1.33
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate (PubChem CID 122234276) has the molecular formula C20H24N4O8S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate
PubChem CID122234276
Molecular FormulaC20H24N4O8S2
Molecular Weight512.57 g/mol
Exact Mass512.10
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C20H24N4O8S2/c1-9(25)21-15-17(31-12(4)28)16(30-11(3)27)13(8-29-10(2)26)32-18(15)22-20-24-23-19(34-20)14-6-5-7-33-14/h5-7,13,15-18H,8H2,1-4H3,(H,21,25)(H,22,24)/t13-,15-,16-,17-,18-/m1/s1
InChIKeyOQMZZVUFRUFWGW-JVNHZCFISA-N
XLogP1.33
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-thiophen-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
CID 102233550
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10005626
[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-4-carboxylate
CID 124771043
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 91155439

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate (CID 122234276) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Nc1nnc(-c2cccs2)s1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate?
The InChIKey is OQMZZVUFRUFWGW-JVNHZCFISA-N. The full InChI is InChI=1S/C20H24N4O8S2/c1-9(25)21-15-17(31-12(4)28)16(30-11(3)27)13(8-29-10(2)26)32-18(15)22-20-24-23-19(34-20)14-6-5-7-33-14/h5-7,13,15-18H,8H2,1-4H3,(H,21,25)(H,22,24)/t13-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate has a molecular weight of 512.57 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122234276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).