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

C24H27N3O5S — CID 19085836

IUPAC4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12
InChIInChI=1S/C24H27N3O5S/c1-17-7-6-9-20-22(17)27(24(29)32-20)18-11-15-25(16-12-18)13-4-5-14-26-23(28)19-8-2-3-10-21(19)33(26,30)31/h2-3,6-10,18H,4-5,11-16H2,1H3
InChIKeyJOAYDGACBFIMIA-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.16
Rot. Bonds6

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

4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 19085836) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID19085836
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12
InChIInChI=1S/C24H27N3O5S/c1-17-7-6-9-20-22(17)27(24(29)32-20)18-11-15-25(16-12-18)13-4-5-14-26-23(28)19-8-2-3-10-21(19)33(26,30)31/h2-3,6-10,18H,4-5,11-16H2,1H3
InChIKeyJOAYDGACBFIMIA-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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

RG6V2LL3J2
CID 9913449
3-[1-[4-(5-Nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085820
3-[1-[4-(5-Fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085829
3-[1-[4-(5-Methylsulfanyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085858
3-[1-[4-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085866
6-Fluoro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085876
3-[1-[4-(6-Nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085881
3-[1-[4-(5-Methoxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085914
3-[1-[4-(5-Methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085926
2-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 155554326
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-methoxyphenyl)propanamide
CID 1317129
6-Methoxy-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085827

Frequently Asked Questions

What is the IUPAC name of 4-methyl-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 4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (CID 19085836) is 4-methyl-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 4-methyl-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 4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is Cc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12.
What is the InChIKey of 4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is JOAYDGACBFIMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-17-7-6-9-20-22(17)27(24(29)32-20)18-11-15-25(16-12-18)13-4-5-14-26-23(28)19-8-2-3-10-21(19)33(26,30)31/h2-3,6-10,18H,4-5,11-16H2,1H3.
What are the key properties of 4-methyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
4-methyl-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 469.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 19085836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).