4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C20H24N2O3S — CID 56909941

IUPAC4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1nc(C(C)C)sc1C(=O)N1CCC(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H24N2O3S/c1-12(2)18-21-13(3)17(26-18)19(23)22-9-8-15(11-22)10-14-4-6-16(7-5-14)20(24)25/h4-7,12,15H,8-11H2,1-3H3,(H,24,25)
InChIKeyIKBWYJPQHFJDRF-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.98
Rot. Bonds5

About 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56909941) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56909941
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCc1nc(C(C)C)sc1C(=O)N1CCC(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H24N2O3S/c1-12(2)18-21-13(3)17(26-18)19(23)22-9-8-15(11-22)10-14-4-6-16(7-5-14)20(24)25/h4-7,12,15H,8-11H2,1-3H3,(H,24,25)
InChIKeyIKBWYJPQHFJDRF-UHFFFAOYSA-N
XLogP3.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72917432
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 166621082
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72929883
1-[4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 56812669
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
[4-(aminomethyl)piperidin-1-yl]-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124688093

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56909941) is 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is Cc1nc(C(C)C)sc1C(=O)N1CCC(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is IKBWYJPQHFJDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-12(2)18-21-13(3)17(26-18)19(23)22-9-8-15(11-22)10-14-4-6-16(7-5-14)20(24)25/h4-7,12,15H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 372.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).