1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C26H26N6O4S3 — CID 7849336

IUPAC1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1=NN(C(=O)CSc2nnc(SCC(=O)N3N=C(C)C[C@@]3(O)c3ccccc3)s2)[C@](O)(c2ccccc2)C1
InChIInChI=1S/C26H26N6O4S3/c1-17-13-25(35,19-9-5-3-6-10-19)31(29-17)21(33)15-37-23-27-28-24(39-23)38-16-22(34)32-26(36,14-18(2)30-32)20-11-7-4-8-12-20/h3-12,35-36H,13-16H2,1-2H3/t25-,26-/m1/s1
InChIKeyKXYIQDMDGXBJFM-CLJLJLNGSA-N
MW582.73 g/mol
LogP3.63
Rot. Bonds8

About 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7849336) has the molecular formula C26H26N6O4S3 and a molecular weight of 582.73 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7849336
Molecular FormulaC26H26N6O4S3
Molecular Weight582.73 g/mol
Exact Mass582.12
IUPAC Name1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1=NN(C(=O)CSc2nnc(SCC(=O)N3N=C(C)C[C@@]3(O)c3ccccc3)s2)[C@](O)(c2ccccc2)C1
InChIInChI=1S/C26H26N6O4S3/c1-17-13-25(35,19-9-5-3-6-10-19)31(29-17)21(33)15-37-23-27-28-24(39-23)38-16-22(34)32-26(36,14-18(2)30-32)20-11-7-4-8-12-20/h3-12,35-36H,13-16H2,1-2H3/t25-,26-/m1/s1
InChIKeyKXYIQDMDGXBJFM-CLJLJLNGSA-N
XLogP3.63
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7849336) is 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC1=NN(C(=O)CSc2nnc(SCC(=O)N3N=C(C)C[C@@]3(O)c3ccccc3)s2)[C@](O)(c2ccccc2)C1.
What is the InChIKey of 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is KXYIQDMDGXBJFM-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H26N6O4S3/c1-17-13-25(35,19-9-5-3-6-10-19)31(29-17)21(33)15-37-23-27-28-24(39-23)38-16-22(34)32-26(36,14-18(2)30-32)20-11-7-4-8-12-20/h3-12,35-36H,13-16H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 582.73 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-[[5-[2-[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7849336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).