3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

C13H18N4O — CID 97232393

IUPAC3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCCC[C@H]2c2ncc[nH]2)no1
InChIInChI=1S/C13H18N4O/c1-10-8-11(16-18-10)9-17-7-3-2-4-12(17)13-14-5-6-15-13/h5-6,8,12H,2-4,7,9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyJCKQUDUKVOYQHP-LBPRGKRZSA-N
MW246.31 g/mol
LogP2.43
Rot. Bonds3

About 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 97232393) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID97232393
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCCC[C@H]2c2ncc[nH]2)no1
InChIInChI=1S/C13H18N4O/c1-10-8-11(16-18-10)9-17-7-3-2-4-12(17)13-14-5-6-15-13/h5-6,8,12H,2-4,7,9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyJCKQUDUKVOYQHP-LBPRGKRZSA-N
XLogP2.43
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 97232393) is 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2CCCC[C@H]2c2ncc[nH]2)no1.
What is the InChIKey of 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is JCKQUDUKVOYQHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10-8-11(16-18-10)9-17-7-3-2-4-12(17)13-14-5-6-15-13/h5-6,8,12H,2-4,7,9H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 246.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 97232393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).