2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

C45H44F2N4O3S2 — CID 175274735

IUPAC2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C45H44F2N4O3S2/c46-33-21-17-31(18-22-33)44-48-37(29-55-44)39-15-7-9-25-50(39)41(27-53-35-11-3-1-4-12-35)43(52)42(28-54-36-13-5-2-6-14-36)51-26-10-8-16-40(51)38-30-56-45(49-38)32-19-23-34(47)24-20-32/h1-6,11-14,17-24,29-30,39-42H,7-10,15-16,25-28H2/t39-,40-,41?,42?/m1/s1
InChIKeyOMYGIRWRVMMKOZ-PPSFMLEKSA-N
MW791.00 g/mol
LogP10.43
Rot. Bonds14

About 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (PubChem CID 175274735) has the molecular formula C45H44F2N4O3S2 and a molecular weight of 791.00 g/mol. Its IUPAC name is 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.

Molecular Properties

Compound Name2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
PubChem CID175274735
Molecular FormulaC45H44F2N4O3S2
Molecular Weight791.00 g/mol
Exact Mass790.28
IUPAC Name2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESO=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C45H44F2N4O3S2/c46-33-21-17-31(18-22-33)44-48-37(29-55-44)39-15-7-9-25-50(39)41(27-53-35-11-3-1-4-12-35)43(52)42(28-54-36-13-5-2-6-14-36)51-26-10-8-16-40(51)38-30-56-45(49-38)32-19-23-34(47)24-20-32/h1-6,11-14,17-24,29-30,39-42H,7-10,15-16,25-28H2/t39-,40-,41?,42?/m1/s1
InChIKeyOMYGIRWRVMMKOZ-PPSFMLEKSA-N
XLogP10.43
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The IUPAC name of 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (CID 175274735) is 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.
What is the SMILES notation for 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The canonical SMILES for 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is O=C(C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1)C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The InChIKey is OMYGIRWRVMMKOZ-PPSFMLEKSA-N. The full InChI is InChI=1S/C45H44F2N4O3S2/c46-33-21-17-31(18-22-33)44-48-37(29-55-44)39-15-7-9-25-50(39)41(27-53-35-11-3-1-4-12-35)43(52)42(28-54-36-13-5-2-6-14-36)51-26-10-8-16-40(51)38-30-56-45(49-38)32-19-23-34(47)24-20-32/h1-6,11-14,17-24,29-30,39-42H,7-10,15-16,25-28H2/t39-,40-,41?,42?/m1/s1.
What are the key properties of 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one has a molecular weight of 791.00 g/mol, XLogP of 10.43, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2R)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is sourced from PubChem (CID 175274735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).