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

C18H23N5O — CID 95978858

IUPAC2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1nc(C)n(C[C@H]2CCCCN2Cc2nc3ccccc3o2)n1
InChIInChI=1S/C18H23N5O/c1-13-19-14(2)23(21-13)11-15-7-5-6-10-22(15)12-18-20-16-8-3-4-9-17(16)24-18/h3-4,8-9,15H,5-7,10-12H2,1-2H3/t15-/m1/s1
InChIKeyBMZVWGUYYYKXLL-OAHLLOKOSA-N
MW325.42 g/mol
LogP3.09
Rot. Bonds4

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

2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 95978858) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID95978858
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1nc(C)n(C[C@H]2CCCCN2Cc2nc3ccccc3o2)n1
InChIInChI=1S/C18H23N5O/c1-13-19-14(2)23(21-13)11-15-7-5-6-10-22(15)12-18-20-16-8-3-4-9-17(16)24-18/h3-4,8-9,15H,5-7,10-12H2,1-2H3/t15-/m1/s1
InChIKeyBMZVWGUYYYKXLL-OAHLLOKOSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
CID 95289224
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95308402
[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
5-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 95305610
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634
3-[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 62467617
2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole
CID 95609732
(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95336540
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
(1R)-1-(2-chlorophenyl)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethanol
CID 95307790
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 95293291
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylprop-2-enyl)piperidine
CID 95305553

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole (CID 95978858) is 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole is Cc1nc(C)n(C[C@H]2CCCCN2Cc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is BMZVWGUYYYKXLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-19-14(2)23(21-13)11-15-7-5-6-10-22(15)12-18-20-16-8-3-4-9-17(16)24-18/h3-4,8-9,15H,5-7,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole?
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 325.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 95978858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).