2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid

C22H22N2O2S — CID 125007773

IUPAC2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CC[C@H](Cc3nccs3)C2)cc1
InChIInChI=1S/C22H22N2O2S/c25-22(26)20-4-2-1-3-19(20)18-7-5-16(6-8-18)14-24-11-9-17(15-24)13-21-23-10-12-27-21/h1-8,10,12,17H,9,11,13-15H2,(H,25,26)/t17-/m1/s1
InChIKeyUQDDVFGWNUDVQD-QGZVFWFLSA-N
MW378.50 g/mol
LogP4.57
Rot. Bonds6

About 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 125007773) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID125007773
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CC[C@H](Cc3nccs3)C2)cc1
InChIInChI=1S/C22H22N2O2S/c25-22(26)20-4-2-1-3-19(20)18-7-5-16(6-8-18)14-24-11-9-17(15-24)13-21-23-10-12-27-21/h1-8,10,12,17H,9,11,13-15H2,(H,25,26)/t17-/m1/s1
InChIKeyUQDDVFGWNUDVQD-QGZVFWFLSA-N
XLogP4.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
CID 124939761
2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 110097235
2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
CID 110097898
1-benzyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine
CID 61285826
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 124952501
1-benzyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 60548570
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid (CID 125007773) is 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN2CC[C@H](Cc3nccs3)C2)cc1.
What is the InChIKey of 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is UQDDVFGWNUDVQD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N2O2S/c25-22(26)20-4-2-1-3-19(20)18-7-5-16(6-8-18)14-24-11-9-17(15-24)13-21-23-10-12-27-21/h1-8,10,12,17H,9,11,13-15H2,(H,25,26)/t17-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 378.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 125007773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).