(4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione

C27H29N3O4S — CID 89380470

IUPAC(4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione
SMILESCc1nc(Oc2ccc(O)c(O)c2)ccc1CN1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C27H29N3O4S/c1-18-20(7-10-26(28-18)34-22-8-9-24(31)25(32)15-22)16-29-13-11-21(12-14-29)30-23(17-33-27(30)35)19-5-3-2-4-6-19/h2-10,15,21,23,31-32H,11-14,16-17H2,1H3/t23-/m0/s1
InChIKeyUEQCLEPGFZXGDF-QHCPKHFHSA-N
MW491.61 g/mol
LogP4.92
Rot. Bonds6

About (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione

(4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione (PubChem CID 89380470) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione
PubChem CID89380470
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione
SMILESCc1nc(Oc2ccc(O)c(O)c2)ccc1CN1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C27H29N3O4S/c1-18-20(7-10-26(28-18)34-22-8-9-24(31)25(32)15-22)16-29-13-11-21(12-14-29)30-23(17-33-27(30)35)19-5-3-2-4-6-19/h2-10,15,21,23,31-32H,11-14,16-17H2,1H3/t23-/m0/s1
InChIKeyUEQCLEPGFZXGDF-QHCPKHFHSA-N
XLogP4.92
TPSA78.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione?
The IUPAC name of (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione (CID 89380470) is (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione.
What is the SMILES notation for (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione?
The canonical SMILES for (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione is Cc1nc(Oc2ccc(O)c(O)c2)ccc1CN1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1.
What is the InChIKey of (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione?
The InChIKey is UEQCLEPGFZXGDF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-18-20(7-10-26(28-18)34-22-8-9-24(31)25(32)15-22)16-29-13-11-21(12-14-29)30-23(17-33-27(30)35)19-5-3-2-4-6-19/h2-10,15,21,23,31-32H,11-14,16-17H2,1H3/t23-/m0/s1.
What are the key properties of (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione?
(4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione has a molecular weight of 491.61 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[1-[[6-(3,4-dihydroxyphenoxy)-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 89380470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).