(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide

C28H25ClN4O2S — CID 87377334

IUPAC(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)[C@H]1CCCN1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C28H25ClN4O2S/c29-21-14-7-8-15-22(21)30-28(35)33-17-9-16-23(33)26(34)32-27-31-25(20-12-5-2-6-13-20)24(36-27)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,30,35)(H,31,32,34)/t23-/m1/s1
InChIKeyHGVJFMQUBJBDAI-HSZRJFAPSA-N
MW517.05 g/mol
LogP6.69
Rot. Bonds6

About (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide

(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 87377334) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID87377334
Molecular FormulaC28H25ClN4O2S
Molecular Weight517.05 g/mol
Exact Mass516.14
IUPAC Name(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)[C@H]1CCCN1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C28H25ClN4O2S/c29-21-14-7-8-15-22(21)30-28(35)33-17-9-16-23(33)26(34)32-27-31-25(20-12-5-2-6-13-20)24(36-27)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,30,35)(H,31,32,34)/t23-/m1/s1
InChIKeyHGVJFMQUBJBDAI-HSZRJFAPSA-N
XLogP6.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide (CID 87377334) is (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide is O=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)[C@H]1CCCN1C(=O)Nc1ccccc1Cl.
What is the InChIKey of (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is HGVJFMQUBJBDAI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c29-21-14-7-8-15-22(21)30-28(35)33-17-9-16-23(33)26(34)32-27-31-25(20-12-5-2-6-13-20)24(36-27)18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,30,35)(H,31,32,34)/t23-/m1/s1.
What are the key properties of (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 517.05 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 87377334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).