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

C24H27N3O5S — CID 18695965

IUPAC3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCC1CC(n2c(=O)oc3ccccc32)CCN1CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H27N3O5S/c1-17-16-18(27-20-9-3-4-10-21(20)32-24(27)29)12-15-25(17)13-6-7-14-26-23(28)19-8-2-5-11-22(19)33(26,30)31/h2-5,8-11,17-18H,6-7,12-16H2,1H3
InChIKeyNYRRGLSIKPPQDL-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.24
Rot. Bonds6

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

3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 18695965) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID18695965
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCC1CC(n2c(=O)oc3ccccc32)CCN1CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H27N3O5S/c1-17-16-18(27-20-9-3-4-10-21(20)32-24(27)29)12-15-25(17)13-6-7-14-26-23(28)19-8-2-5-11-22(19)33(26,30)31/h2-5,8-11,17-18H,6-7,12-16H2,1H3
InChIKeyNYRRGLSIKPPQDL-UHFFFAOYSA-N
XLogP3.24
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.24
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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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
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
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-[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
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one
CID 124853601
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134142049

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 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) is 3-[2-methyl-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 3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is CC1CC(n2c(=O)oc3ccccc32)CCN1CCCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is NYRRGLSIKPPQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-17-16-18(27-20-9-3-4-10-21(20)32-24(27)29)12-15-25(17)13-6-7-14-26-23(28)19-8-2-5-11-22(19)33(26,30)31/h2-5,8-11,17-18H,6-7,12-16H2,1H3.
What are the key properties of 3-[2-methyl-1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
3-[2-methyl-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 469.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-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 18695965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).