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

C23H24ClN3O5S — CID 19085874

IUPAC5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H24ClN3O5S/c24-16-7-8-20-19(15-16)27(23(29)32-20)17-9-13-25(14-10-17)11-3-4-12-26-22(28)18-5-1-2-6-21(18)33(26,30)31/h1-2,5-8,15,17H,3-4,9-14H2
InChIKeyASPBFEYRKDIOHB-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.51
Rot. Bonds6

About 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 19085874) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID19085874
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H24ClN3O5S/c24-16-7-8-20-19(15-16)27(23(29)32-20)17-9-13-25(14-10-17)11-3-4-12-26-22(28)18-5-1-2-6-21(18)33(26,30)31/h1-2,5-8,15,17H,3-4,9-14H2
InChIKeyASPBFEYRKDIOHB-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 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) is 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is ASPBFEYRKDIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c24-16-7-8-20-19(15-16)27(23(29)32-20)17-9-13-25(14-10-17)11-3-4-12-26-22(28)18-5-1-2-6-21(18)33(26,30)31/h1-2,5-8,15,17H,3-4,9-14H2.
What are the key properties of 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
5-chloro-3-[1-[4-(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 5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 19085874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).