6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole

C13H16N2O — CID 51673597

IUPAC6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
SMILESCc1ccc2nc([C@H]3CCCNC3)oc2c1
InChIInChI=1S/C13H16N2O/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyXNYGWJNYUFAOLM-JTQLQIEISA-N
MW216.28 g/mol
LogP2.60
Rot. Bonds1

About 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole

6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole (PubChem CID 51673597) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
PubChem CID51673597
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
SMILESCc1ccc2nc([C@H]3CCCNC3)oc2c1
InChIInChI=1S/C13H16N2O/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyXNYGWJNYUFAOLM-JTQLQIEISA-N
XLogP2.60
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dimethyl-2-piperidin-3-yl-1,3-benzoxazole
CID 79016776
5-chloro-6-fluoro-2-piperidin-3-yl-1,3-benzoxazole
CID 82720359
5-chloro-2-piperidin-3-yl-1,3-benzoxazole
CID 43114866
6-methyl-2-(2-piperidin-3-ylpropyl)-1,3-benzoxazole
CID 81046290
[4-(6-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
CID 79524790
6-methyl-2-(1,2,3,4-tetrahydroquinolin-3-yl)-1,3-benzoxazole
CID 106902728
2-(4-methylphenyl)-5-[(3S)-piperidin-3-yl]-1,3,4-oxadiazole
CID 39347689
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
3-(2,4-dimethylphenyl)piperidine
CID 10535662
(3S)-3-(2,5-dimethylphenyl)piperidine
CID 92981749
5-chloro-2-pyrrolidin-3-yl-1,3-benzoxazole
CID 63032538
5-methyl-2-pyrrolidin-2-yl-1,3-benzoxazole
CID 60918724

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole (CID 51673597) is 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole is Cc1ccc2nc([C@H]3CCCNC3)oc2c1.
What is the InChIKey of 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is XNYGWJNYUFAOLM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole?
6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 216.28 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3S)-piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 51673597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).