3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid

C20H19ClN2O3 — CID 122028708

IUPAC3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1
InChIInChI=1S/C20H19ClN2O3/c21-16-4-5-18-17(11-16)22-19(26-18)14-6-8-23(9-7-14)12-13-2-1-3-15(10-13)20(24)25/h1-5,10-11,14H,6-9,12H2,(H,24,25)
InChIKeyJSUPZMZLPORXQQ-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.56
Rot. Bonds4

About 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid

3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122028708) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122028708
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1
InChIInChI=1S/C20H19ClN2O3/c21-16-4-5-18-17(11-16)22-19(26-18)14-6-8-23(9-7-14)12-13-2-1-3-15(10-13)20(24)25/h1-5,10-11,14H,6-9,12H2,(H,24,25)
InChIKeyJSUPZMZLPORXQQ-UHFFFAOYSA-N
XLogP4.56
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 94516608
5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55766602
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
CID 75131872
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953251
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47089265
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 56525206
3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid
CID 122029319

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 122028708) is 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1.
What is the InChIKey of 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JSUPZMZLPORXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c21-16-4-5-18-17(11-16)22-19(26-18)14-6-8-23(9-7-14)12-13-2-1-3-15(10-13)20(24)25/h1-5,10-11,14H,6-9,12H2,(H,24,25).
What are the key properties of 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid?
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 370.84 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).