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

C21H25N3O3S — CID 72859910

IUPAC4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)c3cnc(CN4CCCC4)s3)C2)cc1
InChIInChI=1S/C21H25N3O3S/c25-20(18-12-22-19(28-18)14-23-9-1-2-10-23)24-11-3-4-17(13-24)15-5-7-16(8-6-15)21(26)27/h5-8,12,17H,1-4,9-11,13-14H2,(H,26,27)
InChIKeyIOYSQFYOHGHFHR-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.46
Rot. Bonds5

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

4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 72859910) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID72859910
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)c3cnc(CN4CCCC4)s3)C2)cc1
InChIInChI=1S/C21H25N3O3S/c25-20(18-12-22-19(28-18)14-23-9-1-2-10-23)24-11-3-4-17(13-24)15-5-7-16(8-6-15)21(26)27/h5-8,12,17H,1-4,9-11,13-14H2,(H,26,27)
InChIKeyIOYSQFYOHGHFHR-UHFFFAOYSA-N
XLogP3.46
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 86847767
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid (CID 72859910) is 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(C(=O)c3cnc(CN4CCCC4)s3)C2)cc1.
What is the InChIKey of 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is IOYSQFYOHGHFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-20(18-12-22-19(28-18)14-23-9-1-2-10-23)24-11-3-4-17(13-24)15-5-7-16(8-6-15)21(26)27/h5-8,12,17H,1-4,9-11,13-14H2,(H,26,27).
What are the key properties of 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid?
4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 399.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72859910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).