3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole

C20H18ClN3O2 — CID 171691065

IUPAC3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole
SMILESClc1ccc2onc(CN3CCCC(c4nc5ccccc5o4)C3)c2c1
InChIInChI=1S/C20H18ClN3O2/c21-14-7-8-18-15(10-14)17(23-26-18)12-24-9-3-4-13(11-24)20-22-16-5-1-2-6-19(16)25-20/h1-2,5-8,10,13H,3-4,9,11-12H2
InChIKeyKXQHFTOZFPDCSG-UHFFFAOYSA-N
MW367.84 g/mol
LogP5.00
Rot. Bonds3

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

3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole (PubChem CID 171691065) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole
PubChem CID171691065
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole
SMILESClc1ccc2onc(CN3CCCC(c4nc5ccccc5o4)C3)c2c1
InChIInChI=1S/C20H18ClN3O2/c21-14-7-8-18-15(10-14)17(23-26-18)12-24-9-3-4-13(11-24)20-22-16-5-1-2-6-19(16)25-20/h1-2,5-8,10,13H,3-4,9,11-12H2
InChIKeyKXQHFTOZFPDCSG-UHFFFAOYSA-N
XLogP5.00
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.84
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 28850812
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55680271

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole?
The IUPAC name of 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole (CID 171691065) is 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole is Clc1ccc2onc(CN3CCCC(c4nc5ccccc5o4)C3)c2c1.
What is the InChIKey of 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole?
The InChIKey is KXQHFTOZFPDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-14-7-8-18-15(10-14)17(23-26-18)12-24-9-3-4-13(11-24)20-22-16-5-1-2-6-19(16)25-20/h1-2,5-8,10,13H,3-4,9,11-12H2.
What are the key properties of 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole?
3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole has a molecular weight of 367.84 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole is sourced from PubChem (CID 171691065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).