3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one

C17H18N2O2S — CID 110219595

IUPAC3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1C1CCCN(Cc2cccs2)C1
InChIInChI=1S/C17H18N2O2S/c20-17-19(15-7-1-2-8-16(15)21-17)13-5-3-9-18(11-13)12-14-6-4-10-22-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2
InChIKeyWQLWTTFVLMBDGE-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.49
Rot. Bonds3

About 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one

3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one (PubChem CID 110219595) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
PubChem CID110219595
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1C1CCCN(Cc2cccs2)C1
InChIInChI=1S/C17H18N2O2S/c20-17-19(15-7-1-2-8-16(15)21-17)13-5-3-9-18(11-13)12-14-6-4-10-22-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2
InChIKeyWQLWTTFVLMBDGE-UHFFFAOYSA-N
XLogP3.49
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(4-morpholin-4-ylphenyl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 110219603
3-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 110219623
3-[(3S)-1-[[(3R)-oxolan-3-yl]methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 124787661
1-(2-fluorophenyl)-4-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]piperazine
CID 92689876
5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
CID 92576656
4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]chromene-2-carboxamide
CID 49215023
3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
CID 131915591
3-(2-chloroethyl)-1-(thiophen-2-ylmethyl)piperidine
CID 63388568
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]azepane-1-sulfonamide
CID 131895476
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156

Frequently Asked Questions

What is the IUPAC name of 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one (CID 110219595) is 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1C1CCCN(Cc2cccs2)C1.
What is the InChIKey of 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is WQLWTTFVLMBDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-17-19(15-7-1-2-8-16(15)21-17)13-5-3-9-18(11-13)12-14-6-4-10-22-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2.
What are the key properties of 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 314.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110219595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).