3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one

C23H24N2O3S — CID 42564843

IUPAC3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccccc1C(=O)[C@@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C23H24N2O3S/c1-28-19-10-4-2-8-17(19)23(27)16-7-6-14-25(15-16)22(26)13-12-21-24-18-9-3-5-11-20(18)29-21/h2-5,8-11,16H,6-7,12-15H2,1H3/t16-/m1/s1
InChIKeyBSXCGAORZQJQID-MRXNPFEDSA-N
MW408.52 g/mol
LogP4.36
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 42564843) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
PubChem CID42564843
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccccc1C(=O)[C@@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C23H24N2O3S/c1-28-19-10-4-2-8-17(19)23(27)16-7-6-14-25(15-16)22(26)13-12-21-24-18-9-3-5-11-20(18)29-21/h2-5,8-11,16H,6-7,12-15H2,1H3/t16-/m1/s1
InChIKeyBSXCGAORZQJQID-MRXNPFEDSA-N
XLogP4.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[3-(2-methoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45168811
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95711262
3-(benzimidazol-1-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 45227213
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 42293000
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95726233
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one (CID 42564843) is 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one is COc1ccccc1C(=O)[C@@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is BSXCGAORZQJQID-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-28-19-10-4-2-8-17(19)23(27)16-7-6-14-25(15-16)22(26)13-12-21-24-18-9-3-5-11-20(18)29-21/h2-5,8-11,16H,6-7,12-15H2,1H3/t16-/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 408.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42564843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).