2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole

C18H23N5O — CID 126767222

IUPAC2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCCc1nnc(CN2CCCC(c3nc4ccccc4o3)C2)n1C
InChIInChI=1S/C18H23N5O/c1-3-16-20-21-17(22(16)2)12-23-10-6-7-13(11-23)18-19-14-8-4-5-9-15(14)24-18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyWWIWIUHBSFLSQG-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.90
Rot. Bonds4

About 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole

2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole (PubChem CID 126767222) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
PubChem CID126767222
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCCc1nnc(CN2CCCC(c3nc4ccccc4o3)C2)n1C
InChIInChI=1S/C18H23N5O/c1-3-16-20-21-17(22(16)2)12-23-10-6-7-13(11-23)18-19-14-8-4-5-9-15(14)24-18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyWWIWIUHBSFLSQG-UHFFFAOYSA-N
XLogP2.90
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126786710
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
[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-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 28850812
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
2-[(3S)-1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-3-yl]-1,3-benzoxazole
CID 95585766
(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 126431888
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole
CID 171691065

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole (CID 126767222) is 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole is CCc1nnc(CN2CCCC(c3nc4ccccc4o3)C2)n1C.
What is the InChIKey of 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is WWIWIUHBSFLSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-16-20-21-17(22(16)2)12-23-10-6-7-13(11-23)18-19-14-8-4-5-9-15(14)24-18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3.
What are the key properties of 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole?
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 325.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 126767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).