1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one

C22H24N2OS — CID 15872236

IUPAC1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N2OS/c25-20(22-23-19-8-4-5-9-21(19)26-22)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
InChIKeyZPMQPVOZSGUQIP-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.17
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one

1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one (PubChem CID 15872236) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
PubChem CID15872236
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N2OS/c25-20(22-23-19-8-4-5-9-21(19)26-22)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
InChIKeyZPMQPVOZSGUQIP-UHFFFAOYSA-N
XLogP5.17
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 10155637
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
(3S)-3-[3-(1,3-benzothiazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 170307610
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
4-(1-benzylpiperidin-4-yl)-1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butan-1-one
CID 139624912
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one (CID 15872236) is 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one is O=C(CCC1CCN(Cc2ccccc2)CC1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?
The InChIKey is ZPMQPVOZSGUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c25-20(22-23-19-8-4-5-9-21(19)26-22)11-10-17-12-14-24(15-13-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one has a molecular weight of 364.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 15872236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).