[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone

C21H22N2O2S — CID 75981530

IUPAC[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C21H22N2O2S/c1-15-8-6-7-13-23(15)20(24)17-10-3-2-9-16(17)14-26-21-22-18-11-4-5-12-19(18)25-21/h2-5,9-12,15H,6-8,13-14H2,1H3
InChIKeyJUSJLUOTRKRQQK-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.13
Rot. Bonds4

About [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 75981530) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID75981530
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C21H22N2O2S/c1-15-8-6-7-13-23(15)20(24)17-10-3-2-9-16(17)14-26-21-22-18-11-4-5-12-19(18)25-21/h2-5,9-12,15H,6-8,13-14H2,1H3
InChIKeyJUSJLUOTRKRQQK-UHFFFAOYSA-N
XLogP5.13
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone (CID 75981530) is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is JUSJLUOTRKRQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-8-6-7-13-23(15)20(24)17-10-3-2-9-16(17)14-26-21-22-18-11-4-5-12-19(18)25-21/h2-5,9-12,15H,6-8,13-14H2,1H3.
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 366.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 75981530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).