[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone

C23H24N6O2 — CID 171338016

IUPAC[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCN(Cc1noc2ccccc12)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H24N6O2/c1-27(16-21-19-9-5-6-10-22(19)31-26-21)17-11-13-28(14-12-17)23(30)20-15-24-29(25-20)18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3
InChIKeyKHRNOHIBTBIXMF-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.15
Rot. Bonds5

About [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone

[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 171338016) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID171338016
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCN(Cc1noc2ccccc12)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H24N6O2/c1-27(16-21-19-9-5-6-10-22(19)31-26-21)17-11-13-28(14-12-17)23(30)20-15-24-29(25-20)18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3
InChIKeyKHRNOHIBTBIXMF-UHFFFAOYSA-N
XLogP3.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 171329094
(4-ethoxypiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 56817705
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 171336353
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 115969425
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 90493140
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
(4-methoxyphenyl)-[1-(2-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
CID 51324265
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 154576711

Frequently Asked Questions

What is the IUPAC name of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 171338016) is [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone is CN(Cc1noc2ccccc12)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is KHRNOHIBTBIXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-27(16-21-19-9-5-6-10-22(19)31-26-21)17-11-13-28(14-12-17)23(30)20-15-24-29(25-20)18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 416.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 171338016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).