(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide

C26H24N2O2S — CID 134949956

IUPAC(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide
SMILESO=C1C=C[C@@H]([C@H](CC(=S)N(Cc2ccccc2)Cc2ccccc2)c2cccnc2)O1
InChIInChI=1S/C26H24N2O2S/c29-26-14-13-24(30-26)23(22-12-7-15-27-17-22)16-25(31)28(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-15,17,23-24H,16,18-19H2/t23-,24+/m1/s1
InChIKeyBAZJVPIAUZMXJR-RPWUZVMVSA-N
MW428.56 g/mol
LogP5.07
Rot. Bonds8

About (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide

(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide (PubChem CID 134949956) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide.

Molecular Properties

Compound Name(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide
PubChem CID134949956
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide
SMILESO=C1C=C[C@@H]([C@H](CC(=S)N(Cc2ccccc2)Cc2ccccc2)c2cccnc2)O1
InChIInChI=1S/C26H24N2O2S/c29-26-14-13-24(30-26)23(22-12-7-15-27-17-22)16-25(31)28(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-15,17,23-24H,16,18-19H2/t23-,24+/m1/s1
InChIKeyBAZJVPIAUZMXJR-RPWUZVMVSA-N
XLogP5.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide?
The IUPAC name of (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide (CID 134949956) is (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide.
What is the SMILES notation for (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide?
The canonical SMILES for (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide is O=C1C=C[C@@H]([C@H](CC(=S)N(Cc2ccccc2)Cc2ccccc2)c2cccnc2)O1.
What is the InChIKey of (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide?
The InChIKey is BAZJVPIAUZMXJR-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24N2O2S/c29-26-14-13-24(30-26)23(22-12-7-15-27-17-22)16-25(31)28(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-15,17,23-24H,16,18-19H2/t23-,24+/m1/s1.
What are the key properties of (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide?
(3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide has a molecular weight of 428.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dibenzyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-pyridin-3-ylpropanethioamide is sourced from PubChem (CID 134949956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).