methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate

C22H22N2O4S — CID 47004986

IUPACmethyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O4S/c1-27-21(26)15-10-12-24(13-11-15)20(25)17-7-3-2-6-16(17)14-29-22-23-18-8-4-5-9-19(18)28-22/h2-9,15H,10-14H2,1H3
InChIKeyYTQKPVKUICDBEV-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.15
Rot. Bonds5

About methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate

methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 47004986) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
PubChem CID47004986
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O4S/c1-27-21(26)15-10-12-24(13-11-15)20(25)17-7-3-2-6-16(17)14-29-22-23-18-8-4-5-9-19(18)28-22/h2-9,15H,10-14H2,1H3
InChIKeyYTQKPVKUICDBEV-UHFFFAOYSA-N
XLogP4.15
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979484
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate (CID 47004986) is methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CC1.
What is the InChIKey of methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is YTQKPVKUICDBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-21(26)15-10-12-24(13-11-15)20(25)17-7-3-2-6-16(17)14-29-22-23-18-8-4-5-9-19(18)28-22/h2-9,15H,10-14H2,1H3.
What are the key properties of methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate?
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 47004986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).