[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone

C26H29N5O2 — CID 158295451

IUPAC[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1ccc(-n2cncn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(C)ccc3o2)c1
InChIInChI=1S/C26H29N5O2/c1-17-6-8-23(31-16-27-15-28-31)20(13-17)26(32)30-12-4-5-19(3)22(30)9-11-25-29-21-14-18(2)7-10-24(21)33-25/h6-8,10,13-16,19,22H,4-5,9,11-12H2,1-3H3/t19-,22-/m1/s1
InChIKeyGLVVSPJGFKGUAX-DENIHFKCSA-N
MW443.55 g/mol
LogP4.90
Rot. Bonds5

About [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone

[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 158295451) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID158295451
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1ccc(-n2cncn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(C)ccc3o2)c1
InChIInChI=1S/C26H29N5O2/c1-17-6-8-23(31-16-27-15-28-31)20(13-17)26(32)30-12-4-5-19(3)22(30)9-11-25-29-21-14-18(2)7-10-24(21)33-25/h6-8,10,13-16,19,22H,4-5,9,11-12H2,1-3H3/t19-,22-/m1/s1
InChIKeyGLVVSPJGFKGUAX-DENIHFKCSA-N
XLogP4.90
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 147207928
[(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]methanone
CID 159322552
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone
CID 159993375
6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile
CID 153141644
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 129025748
[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 149223940
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[5-methyl-2-(triazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147785003
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 158295451) is [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone is Cc1ccc(-n2cncn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(C)ccc3o2)c1.
What is the InChIKey of [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is GLVVSPJGFKGUAX-DENIHFKCSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-6-8-23(31-16-27-15-28-31)20(13-17)26(32)30-12-4-5-19(3)22(30)9-11-25-29-21-14-18(2)7-10-24(21)33-25/h6-8,10,13-16,19,22H,4-5,9,11-12H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone?
[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 443.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 158295451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).