3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

C23H24ClN3O5S — CID 19085835

IUPAC3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESO=C1c2c(Cl)cccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C23H24ClN3O5S/c24-17-6-5-9-20-21(17)22(28)26(33(20,30)31)13-4-3-12-25-14-10-16(11-15-25)27-18-7-1-2-8-19(18)32-23(27)29/h1-2,5-9,16H,3-4,10-15H2
InChIKeyMOMYBTCVOTXAPL-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.51
Rot. Bonds6

About 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 19085835) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID19085835
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESO=C1c2c(Cl)cccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C23H24ClN3O5S/c24-17-6-5-9-20-21(17)22(28)26(33(20,30)31)13-4-3-12-25-14-10-16(11-15-25)27-18-7-1-2-8-19(18)32-23(27)29/h1-2,5-9,16H,3-4,10-15H2
InChIKeyMOMYBTCVOTXAPL-UHFFFAOYSA-N
XLogP3.51
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-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

5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085874
4-tert-butyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 57209122
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
3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 18695965
3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 67657551
5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one
CID 15872111
2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
CID 18695969
2-[4-[4-[5-chloro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 18695974
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
3-[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-1,3-benzoxazol-2-one
CID 141058042
3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one
CID 67657426
2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 18695986

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (CID 19085835) is 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is O=C1c2c(Cl)cccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is MOMYBTCVOTXAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c24-17-6-5-9-20-21(17)22(28)26(33(20,30)31)13-4-3-12-25-14-10-16(11-15-25)27-18-7-1-2-8-19(18)32-23(27)29/h1-2,5-9,16H,3-4,10-15H2.
What are the key properties of 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one has a molecular weight of 489.98 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 19085835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).