(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide

C23H25N3OS — CID 167433404

IUPAC(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)c(C)c1
InChIInChI=1S/C23H25N3OS/c1-15-12-16(2)21(17(3)13-15)25-23(27)26-11-7-10-20(26)22-24-19(14-28-22)18-8-5-4-6-9-18/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyZJWCIZDDLNDWAG-FQEVSTJZSA-N
MW391.54 g/mol
LogP6.10
Rot. Bonds3

About (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide

(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide (PubChem CID 167433404) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
PubChem CID167433404
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)c(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)c(C)c1
InChIInChI=1S/C23H25N3OS/c1-15-12-16(2)21(17(3)13-15)25-23(27)26-11-7-10-20(26)22-24-19(14-28-22)18-8-5-4-6-9-18/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyZJWCIZDDLNDWAG-FQEVSTJZSA-N
XLogP6.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide (CID 167433404) is (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide is Cc1cc(C)c(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)cs2)c(C)c1.
What is the InChIKey of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is ZJWCIZDDLNDWAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-15-12-16(2)21(17(3)13-15)25-23(27)26-11-7-10-20(26)22-24-19(14-28-22)18-8-5-4-6-9-18/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167433404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).