2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

C22H28N2O3S — CID 124970239

IUPAC2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@H]1c1nc(CCCc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C22H28N2O3S/c1-2-3-14-19(25)24-15-8-13-18(24)21-23-17(20(28-21)22(26)27)12-7-11-16-9-5-4-6-10-16/h4-6,9-10,18H,2-3,7-8,11-15H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyJONIRFDZHYENMV-SFHVURJKSA-N
MW400.54 g/mol
LogP4.87
Rot. Bonds9

About 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid

2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 124970239) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID124970239
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@H]1c1nc(CCCc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C22H28N2O3S/c1-2-3-14-19(25)24-15-8-13-18(24)21-23-17(20(28-21)22(26)27)12-7-11-16-9-5-4-6-10-16/h4-6,9-10,18H,2-3,7-8,11-15H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyJONIRFDZHYENMV-SFHVURJKSA-N
XLogP4.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
CID 124982438
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
CID 110162063
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
1-[2-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91920652
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305
1-[(2R)-2-(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 158276639
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 147074175
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid (CID 124970239) is 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid is CCCCC(=O)N1CCC[C@H]1c1nc(CCCc2ccccc2)c(C(=O)O)s1.
What is the InChIKey of 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JONIRFDZHYENMV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-3-14-19(25)24-15-8-13-18(24)21-23-17(20(28-21)22(26)27)12-7-11-16-9-5-4-6-10-16/h4-6,9-10,18H,2-3,7-8,11-15H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 400.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 124970239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).