1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one

C43H44N6O3S2 — CID 174659590

IUPAC1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1
InChIInChI=1S/C43H44N6O3S2/c50-41(39(27-51-33-15-3-1-4-16-33)48-23-9-7-19-37(48)35-29-53-42(46-35)31-13-11-21-44-25-31)40(28-52-34-17-5-2-6-18-34)49-24-10-8-20-38(49)36-30-54-43(47-36)32-14-12-22-45-26-32/h1-6,11-18,21-22,25-26,29-30,37-40H,7-10,19-20,23-24,27-28H2/t37-,38-,39?,40?/m1/s1
InChIKeySZZQBDJNDPHYEZ-SZKSMXDYSA-N
MW757.00 g/mol
LogP8.94
Rot. Bonds14

About 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one

1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one (PubChem CID 174659590) has the molecular formula C43H44N6O3S2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one
PubChem CID174659590
Molecular FormulaC43H44N6O3S2
Molecular Weight757.00 g/mol
Exact Mass756.29
IUPAC Name1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1
InChIInChI=1S/C43H44N6O3S2/c50-41(39(27-51-33-15-3-1-4-16-33)48-23-9-7-19-37(48)35-29-53-42(46-35)31-13-11-21-44-25-31)40(28-52-34-17-5-2-6-18-34)49-24-10-8-20-38(49)36-30-54-43(47-36)32-14-12-22-45-26-32/h1-6,11-18,21-22,25-26,29-30,37-40H,7-10,19-20,23-24,27-28H2/t37-,38-,39?,40?/m1/s1
InChIKeySZZQBDJNDPHYEZ-SZKSMXDYSA-N
XLogP8.94
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one?
The IUPAC name of 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one (CID 174659590) is 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one is O=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1.
What is the InChIKey of 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one?
The InChIKey is SZZQBDJNDPHYEZ-SZKSMXDYSA-N. The full InChI is InChI=1S/C43H44N6O3S2/c50-41(39(27-51-33-15-3-1-4-16-33)48-23-9-7-19-37(48)35-29-53-42(46-35)31-13-11-21-44-25-31)40(28-52-34-17-5-2-6-18-34)49-24-10-8-20-38(49)36-30-54-43(47-36)32-14-12-22-45-26-32/h1-6,11-18,21-22,25-26,29-30,37-40H,7-10,19-20,23-24,27-28H2/t37-,38-,39?,40?/m1/s1.
What are the key properties of 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one?
1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one has a molecular weight of 757.00 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenoxy-2,4-bis[(2R)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 174659590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).