2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone

C26H31N3O4S — CID 166190177

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C26H31N3O4S/c1-18(2)16-19-8-10-20(11-9-19)25(31)21-12-14-29(15-13-21)24(30)17-28(3)26-22-6-4-5-7-23(22)34(32,33)27-26/h4-11,18,21H,12-17H2,1-3H3
InChIKeyAEHQXWUMHVHIGH-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.39
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone (PubChem CID 166190177) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone
PubChem CID166190177
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C26H31N3O4S/c1-18(2)16-19-8-10-20(11-9-19)25(31)21-12-14-29(15-13-21)24(30)17-28(3)26-22-6-4-5-7-23(22)34(32,33)27-26/h4-11,18,21H,12-17H2,1-3H3
InChIKeyAEHQXWUMHVHIGH-UHFFFAOYSA-N
XLogP3.39
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone (CID 166190177) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone is CC(C)Cc1ccc(C(=O)C2CCN(C(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone?
The InChIKey is AEHQXWUMHVHIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-18(2)16-19-8-10-20(11-9-19)25(31)21-12-14-29(15-13-21)24(30)17-28(3)26-22-6-4-5-7-23(22)34(32,33)27-26/h4-11,18,21H,12-17H2,1-3H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).