(2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one

C26H26N6O3S2 — CID 25099728

IUPAC(2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C26H26N6O3S2/c1-17(33)25(34)32-13-10-18(11-14-32)23-29-26(37-31-23)30-24-21(35-19-7-3-2-4-8-19)15-20(16-28-24)36-22-9-5-6-12-27-22/h2-9,12,15-18,33H,10-11,13-14H2,1H3,(H,28,29,30,31)/t17-/m1/s1
InChIKeyOGTIVLDRXVBTPJ-QGZVFWFLSA-N
MW534.67 g/mol
LogP5.10
Rot. Bonds8

About (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one

(2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 25099728) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID25099728
Molecular FormulaC26H26N6O3S2
Molecular Weight534.67 g/mol
Exact Mass534.15
IUPAC Name(2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C26H26N6O3S2/c1-17(33)25(34)32-13-10-18(11-14-32)23-29-26(37-31-23)30-24-21(35-19-7-3-2-4-8-19)15-20(16-28-24)36-22-9-5-6-12-27-22/h2-9,12,15-18,33H,10-11,13-14H2,1H3,(H,28,29,30,31)/t17-/m1/s1
InChIKeyOGTIVLDRXVBTPJ-QGZVFWFLSA-N
XLogP5.10
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one (CID 25099728) is (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one is C[C@@H](O)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.
What is the InChIKey of (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OGTIVLDRXVBTPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-17(33)25(34)32-13-10-18(11-14-32)23-29-26(37-31-23)30-24-21(35-19-7-3-2-4-8-19)15-20(16-28-24)36-22-9-5-6-12-27-22/h2-9,12,15-18,33H,10-11,13-14H2,1H3,(H,28,29,30,31)/t17-/m1/s1.
What are the key properties of (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?
(2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 534.67 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 25099728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).