2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

C45H48N6O3S2 — CID 174647753

IUPAC2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESCc1ccc(-c2nc([C@H]3CCCCN3C(COc3ccccc3)C(=O)C(COc3ccccc3)N3CCCC[C@@H]3c3csc(-c4ccc(C)nc4)n3)cs2)cn1
InChIInChI=1S/C45H48N6O3S2/c1-31-19-21-33(25-46-31)44-48-37(29-55-44)39-17-9-11-23-50(39)41(27-53-35-13-5-3-6-14-35)43(52)42(28-54-36-15-7-4-8-16-36)51-24-12-10-18-40(51)38-30-56-45(49-38)34-22-20-32(2)47-26-34/h3-8,13-16,19-22,25-26,29-30,39-42H,9-12,17-18,23-24,27-28H2,1-2H3/t39-,40-,41?,42?/m1/s1
InChIKeyCUMVIFHTAUHGOL-PPSFMLEKSA-N
MW785.05 g/mol
LogP9.56
Rot. Bonds14

About 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one

2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (PubChem CID 174647753) has the molecular formula C45H48N6O3S2 and a molecular weight of 785.05 g/mol. Its IUPAC name is 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one.

Molecular Properties

Compound Name2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
PubChem CID174647753
Molecular FormulaC45H48N6O3S2
Molecular Weight785.05 g/mol
Exact Mass784.32
IUPAC Name2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
SMILESCc1ccc(-c2nc([C@H]3CCCCN3C(COc3ccccc3)C(=O)C(COc3ccccc3)N3CCCC[C@@H]3c3csc(-c4ccc(C)nc4)n3)cs2)cn1
InChIInChI=1S/C45H48N6O3S2/c1-31-19-21-33(25-46-31)44-48-37(29-55-44)39-17-9-11-23-50(39)41(27-53-35-13-5-3-6-14-35)43(52)42(28-54-36-15-7-4-8-16-36)51-24-12-10-18-40(51)38-30-56-45(49-38)34-22-20-32(2)47-26-34/h3-8,13-16,19-22,25-26,29-30,39-42H,9-12,17-18,23-24,27-28H2,1-2H3/t39-,40-,41?,42?/m1/s1
InChIKeyCUMVIFHTAUHGOL-PPSFMLEKSA-N
XLogP9.56
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The IUPAC name of 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one (CID 174647753) is 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The canonical SMILES for 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is Cc1ccc(-c2nc([C@H]3CCCCN3C(COc3ccccc3)C(=O)C(COc3ccccc3)N3CCCC[C@@H]3c3csc(-c4ccc(C)nc4)n3)cs2)cn1.
What is the InChIKey of 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
The InChIKey is CUMVIFHTAUHGOL-PPSFMLEKSA-N. The full InChI is InChI=1S/C45H48N6O3S2/c1-31-19-21-33(25-46-31)44-48-37(29-55-44)39-17-9-11-23-50(39)41(27-53-35-13-5-3-6-14-35)43(52)42(28-54-36-15-7-4-8-16-36)51-24-12-10-18-40(51)38-30-56-45(49-38)34-22-20-32(2)47-26-34/h3-8,13-16,19-22,25-26,29-30,39-42H,9-12,17-18,23-24,27-28H2,1-2H3/t39-,40-,41?,42?/m1/s1.
What are the key properties of 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one?
2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one has a molecular weight of 785.05 g/mol, XLogP of 9.56, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2R)-2-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one is sourced from PubChem (CID 174647753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).