1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone

C16H20N4O3S — CID 118779761

IUPAC1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](Nc2nnc(-c3ccccc3)s2)[C@H](O)C1
InChIInChI=1S/C16H20N4O3S/c1-23-10-14(22)20-8-7-12(13(21)9-20)17-16-19-18-15(24-16)11-5-3-2-4-6-11/h2-6,12-13,21H,7-10H2,1H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyRHJCPUCJSOVRLS-CHWSQXEVSA-N
MW348.43 g/mol
LogP1.23
Rot. Bonds5

About 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone

1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 118779761) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone
PubChem CID118779761
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](Nc2nnc(-c3ccccc3)s2)[C@H](O)C1
InChIInChI=1S/C16H20N4O3S/c1-23-10-14(22)20-8-7-12(13(21)9-20)17-16-19-18-15(24-16)11-5-3-2-4-6-11/h2-6,12-13,21H,7-10H2,1H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyRHJCPUCJSOVRLS-CHWSQXEVSA-N
XLogP1.23
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone (CID 118779761) is 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H](Nc2nnc(-c3ccccc3)s2)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is RHJCPUCJSOVRLS-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-23-10-14(22)20-8-7-12(13(21)9-20)17-16-19-18-15(24-16)11-5-3-2-4-6-11/h2-6,12-13,21H,7-10H2,1H3,(H,17,19)/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone?
1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 348.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 118779761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).