3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one

C20H19N3O2S — CID 9330458

IUPAC3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H19N3O2S/c24-20-23(15-8-2-3-10-17(15)25-20)13-22-12-6-5-9-16(22)19-21-14-7-1-4-11-18(14)26-19/h1-4,7-8,10-11,16H,5-6,9,12-13H2/t16-/m0/s1
InChIKeyUUOLHKKMDQUDFH-INIZCTEOSA-N
MW365.46 g/mol
LogP4.39
Rot. Bonds3

About 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one

3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 9330458) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID9330458
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H19N3O2S/c24-20-23(15-8-2-3-10-17(15)25-20)13-22-12-6-5-9-16(22)19-21-14-7-1-4-11-18(14)26-19/h1-4,7-8,10-11,16H,5-6,9,12-13H2/t16-/m0/s1
InChIKeyUUOLHKKMDQUDFH-INIZCTEOSA-N
XLogP4.39
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one
CID 36697043
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 18093302
1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione
CID 9330282
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31388680
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17453637
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 9330458) is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is UUOLHKKMDQUDFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-20-23(15-8-2-3-10-17(15)25-20)13-22-12-6-5-9-16(22)19-21-14-7-1-4-11-18(14)26-19/h1-4,7-8,10-11,16H,5-6,9,12-13H2/t16-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 365.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9330458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).