3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one

C20H18BrN3O2S — CID 36697043

IUPAC3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H18BrN3O2S/c21-13-8-9-15-17(11-13)26-20(25)24(15)12-23-10-4-3-6-16(23)19-22-14-5-1-2-7-18(14)27-19/h1-2,5,7-9,11,16H,3-4,6,10,12H2/t16-/m0/s1
InChIKeyNCXRWTNWMJJOFC-INIZCTEOSA-N
MW444.35 g/mol
LogP5.15
Rot. Bonds3

About 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one

3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one (PubChem CID 36697043) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one
PubChem CID36697043
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H18BrN3O2S/c21-13-8-9-15-17(11-13)26-20(25)24(15)12-23-10-4-3-6-16(23)19-22-14-5-1-2-7-18(14)27-19/h1-2,5,7-9,11,16H,3-4,6,10,12H2/t16-/m0/s1
InChIKeyNCXRWTNWMJJOFC-INIZCTEOSA-N
XLogP5.15
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9330458
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 41105401
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
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-6-bromo-1,3-benzoxazol-2-one
CID 36696504
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
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one (CID 36697043) is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one?
The InChIKey is NCXRWTNWMJJOFC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c21-13-8-9-15-17(11-13)26-20(25)24(15)12-23-10-4-3-6-16(23)19-22-14-5-1-2-7-18(14)27-19/h1-2,5,7-9,11,16H,3-4,6,10,12H2/t16-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one?
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6-bromo-1,3-benzoxazol-2-one has a molecular weight of 444.35 g/mol, XLogP of 5.15, 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]-6-bromo-1,3-benzoxazol-2-one is sourced from PubChem (CID 36697043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).