2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid

C17H20N2O4S — CID 21008031

IUPAC2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N1CCC(c2nc3ccccc3o2)CC1)C(=O)O
InChIInChI=1S/C17H20N2O4S/c1-11(17(21)22)24-10-15(20)19-8-6-12(7-9-19)16-18-13-4-2-3-5-14(13)23-16/h2-5,11-12H,6-10H2,1H3,(H,21,22)
InChIKeyJUNOYOWDWZHZRI-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.74
Rot. Bonds5

About 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 21008031) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID21008031
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N1CCC(c2nc3ccccc3o2)CC1)C(=O)O
InChIInChI=1S/C17H20N2O4S/c1-11(17(21)22)24-10-15(20)19-8-6-12(7-9-19)16-18-13-4-2-3-5-14(13)23-16/h2-5,11-12H,6-10H2,1H3,(H,21,22)
InChIKeyJUNOYOWDWZHZRI-UHFFFAOYSA-N
XLogP2.74
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9255199
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
1-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51320756
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 17489605
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 17460898
10-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 55502854
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid (CID 21008031) is 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)N1CCC(c2nc3ccccc3o2)CC1)C(=O)O.
What is the InChIKey of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is JUNOYOWDWZHZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(17(21)22)24-10-15(20)19-8-6-12(7-9-19)16-18-13-4-2-3-5-14(13)23-16/h2-5,11-12H,6-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 21008031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).