(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C25H26ClN3O3S — CID 50831603

IUPAC(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C25H26ClN3O3S/c1-32-22-10-9-17(14-20(22)26)15-23(30)29-13-5-8-21(29)24(31)27-12-11-19-16-33-25(28-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,16,21H,5,8,11-13,15H2,1H3,(H,27,31)/t21-/m1/s1
InChIKeyBKDHAZSLMNEWID-OAQYLSRUSA-N
MW484.02 g/mol
LogP4.36
Rot. Bonds8

About (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 50831603) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID50831603
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C25H26ClN3O3S/c1-32-22-10-9-17(14-20(22)26)15-23(30)29-13-5-8-21(29)24(31)27-12-11-19-16-33-25(28-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,16,21H,5,8,11-13,15H2,1H3,(H,27,31)/t21-/m1/s1
InChIKeyBKDHAZSLMNEWID-OAQYLSRUSA-N
XLogP4.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 50831603) is (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BKDHAZSLMNEWID-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-32-22-10-9-17(14-20(22)26)15-23(30)29-13-5-8-21(29)24(31)27-12-11-19-16-33-25(28-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,16,21H,5,8,11-13,15H2,1H3,(H,27,31)/t21-/m1/s1.
What are the key properties of (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 484.02 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50831603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).