(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C21H20N2O5S — CID 8646502

IUPAC(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1
InChIInChI=1S/C21H20N2O5S/c1-14(24)15-8-10-17(11-9-15)28-21(25)16-5-4-12-23(13-16)20-18-6-2-3-7-19(18)29(26,27)22-20/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m0/s1
InChIKeyGJDAPOVWAMZZLX-INIZCTEOSA-N
MW412.47 g/mol
LogP2.66
Rot. Bonds3

About (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646502) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID8646502
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1
InChIInChI=1S/C21H20N2O5S/c1-14(24)15-8-10-17(11-9-15)28-21(25)16-5-4-12-23(13-16)20-18-6-2-3-7-19(18)29(26,27)22-20/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m0/s1
InChIKeyGJDAPOVWAMZZLX-INIZCTEOSA-N
XLogP2.66
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 47009886
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646482
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646502) is (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is CC(=O)c1ccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1.
What is the InChIKey of (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is GJDAPOVWAMZZLX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(24)15-8-10-17(11-9-15)28-21(25)16-5-4-12-23(13-16)20-18-6-2-3-7-19(18)29(26,27)22-20/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).