5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

C25H29N3O5S — CID 19085832

IUPAC5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIInChI=1S/C25H29N3O5S/c1-17-15-18(2)23-21(16-17)28(25(30)33-23)19-9-13-26(14-10-19)11-5-6-12-27-24(29)20-7-3-4-8-22(20)34(27,31)32/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3
InChIKeyXXDFZPIGFGKHOT-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.47
Rot. Bonds6

About 5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one

5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 19085832) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID19085832
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIInChI=1S/C25H29N3O5S/c1-17-15-18(2)23-21(16-17)28(25(30)33-23)19-9-13-26(14-10-19)11-5-6-12-27-24(29)20-7-3-4-8-22(20)34(27,31)32/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3
InChIKeyXXDFZPIGFGKHOT-UHFFFAOYSA-N
XLogP3.47
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.47
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-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 5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (CID 19085832) is 5,7-dimethyl-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 5,7-dimethyl-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 5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is Cc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1.
What is the InChIKey of 5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is XXDFZPIGFGKHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-17-15-18(2)23-21(16-17)28(25(30)33-23)19-9-13-26(14-10-19)11-5-6-12-27-24(29)20-7-3-4-8-22(20)34(27,31)32/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3.
What are the key properties of 5,7-dimethyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?
5,7-dimethyl-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 483.59 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-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 19085832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).