3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

C25H30N2O4S — CID 71509570

IUPAC3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C25H30N2O4S/c1-15-9-16(2)14-27(13-15)23(29)12-18(25-26-19-7-5-6-8-22(19)32-25)24-20(28)10-17(30-3)11-21(24)31-4/h5-8,10-11,15-16,18,28H,9,12-14H2,1-4H3/t15-,16+,18?
InChIKeyZLQBWHPHQPFYCX-BYICEURKSA-N
MW454.59 g/mol
LogP5.05
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one (PubChem CID 71509570) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
PubChem CID71509570
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C25H30N2O4S/c1-15-9-16(2)14-27(13-15)23(29)12-18(25-26-19-7-5-6-8-22(19)32-25)24-20(28)10-17(30-3)11-21(24)31-4/h5-8,10-11,15-16,18,28H,9,12-14H2,1-4H3/t15-,16+,18?
InChIKeyZLQBWHPHQPFYCX-BYICEURKSA-N
XLogP5.05
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one (CID 71509570) is 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one is COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
The InChIKey is ZLQBWHPHQPFYCX-BYICEURKSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-15-9-16(2)14-27(13-15)23(29)12-18(25-26-19-7-5-6-8-22(19)32-25)24-20(28)10-17(30-3)11-21(24)31-4/h5-8,10-11,15-16,18,28H,9,12-14H2,1-4H3/t15-,16+,18?.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one has a molecular weight of 454.59 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 71509570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).