1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one

C22H24N4O5S — CID 19085872

IUPAC1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ncccc32)CC1
InChIInChI=1S/C22H24N4O5S/c27-21-17-6-1-2-8-19(17)32(29,30)25(21)13-4-3-12-24-14-9-16(10-15-24)26-18-7-5-11-23-20(18)31-22(26)28/h1-2,5-8,11,16H,3-4,9-10,12-15H2
InChIKeyCVRAVQAKXLCUGB-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.25
Rot. Bonds6

About 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one

1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one (PubChem CID 19085872) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one
PubChem CID19085872
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ncccc32)CC1
InChIInChI=1S/C22H24N4O5S/c27-21-17-6-1-2-8-19(17)32(29,30)25(21)13-4-3-12-24-14-9-16(10-15-24)26-18-7-5-11-23-20(18)31-22(26)28/h1-2,5-8,11,16H,3-4,9-10,12-15H2
InChIKeyCVRAVQAKXLCUGB-UHFFFAOYSA-N
XLogP2.25
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The IUPAC name of 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one (CID 19085872) is 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one is O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ncccc32)CC1.
What is the InChIKey of 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The InChIKey is CVRAVQAKXLCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c27-21-17-6-1-2-8-19(17)32(29,30)25(21)13-4-3-12-24-14-9-16(10-15-24)26-18-7-5-11-23-20(18)31-22(26)28/h1-2,5-8,11,16H,3-4,9-10,12-15H2.
What are the key properties of 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one has a molecular weight of 456.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 19085872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).