2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

C24H25ClN2O2S — CID 110162063

IUPAC2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C2CCCN2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1
InChIInChI=1S/C24H25ClN2O2S/c25-19-13-11-18(12-14-19)16-27-15-5-10-21(27)23-26-20(22(30-23)24(28)29)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-14,21H,4-5,8-10,15-16H2,(H,28,29)
InChIKeyRBWDUYYAOWVCHP-UHFFFAOYSA-N
MW441.00 g/mol
LogP6.01
Rot. Bonds8

About 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 110162063) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID110162063
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C2CCCN2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1
InChIInChI=1S/C24H25ClN2O2S/c25-19-13-11-18(12-14-19)16-27-15-5-10-21(27)23-26-20(22(30-23)24(28)29)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-14,21H,4-5,8-10,15-16H2,(H,28,29)
InChIKeyRBWDUYYAOWVCHP-UHFFFAOYSA-N
XLogP6.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
CID 124970239
6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 129455743
2-[(2R)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-4-[(4-chlorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 124972186
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 9033045
6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 110162019
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
CID 124982438
N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134803452
2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124964684
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid (CID 110162063) is 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(C2CCCN2Cc2ccc(Cl)cc2)nc1CCCc1ccccc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RBWDUYYAOWVCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c25-19-13-11-18(12-14-19)16-27-15-5-10-21(27)23-26-20(22(30-23)24(28)29)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-14,21H,4-5,8-10,15-16H2,(H,28,29).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 441.00 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 110162063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).