(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide

C23H24N4O2S — CID 96546806

IUPAC(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)c1sc(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)nc1-c1ccccc1
InChIInChI=1S/C23H24N4O2S/c1-14(2)21-19(15-8-5-4-6-9-15)25-23(30-21)26-22(29)17-12-18(28)27(3)20(17)16-10-7-11-24-13-16/h4-11,13-14,17,20H,12H2,1-3H3,(H,25,26,29)/t17-,20+/m1/s1
InChIKeyXFOBDAQSILSCMD-XLIONFOSSA-N
MW420.54 g/mol
LogP4.49
Rot. Bonds5

About (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 96546806) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID96546806
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)c1sc(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)nc1-c1ccccc1
InChIInChI=1S/C23H24N4O2S/c1-14(2)21-19(15-8-5-4-6-9-15)25-23(30-21)26-22(29)17-12-18(28)27(3)20(17)16-10-7-11-24-13-16/h4-11,13-14,17,20H,12H2,1-3H3,(H,25,26,29)/t17-,20+/m1/s1
InChIKeyXFOBDAQSILSCMD-XLIONFOSSA-N
XLogP4.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 96546806) is (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC(C)c1sc(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)nc1-c1ccccc1.
What is the InChIKey of (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is XFOBDAQSILSCMD-XLIONFOSSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14(2)21-19(15-8-5-4-6-9-15)25-23(30-21)26-22(29)17-12-18(28)27(3)20(17)16-10-7-11-24-13-16/h4-11,13-14,17,20H,12H2,1-3H3,(H,25,26,29)/t17-,20+/m1/s1.
What are the key properties of (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 96546806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).