2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone

C22H22N2O3S2 — CID 41307437

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CSc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H22N2O3S2/c1-27-17-8-6-15(7-9-17)21(26)16-10-12-24(13-11-16)20(25)14-28-22-23-18-4-2-3-5-19(18)29-22/h2-9,16H,10-14H2,1H3
InChIKeyQFWQFXYLCZVPQW-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.52
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 41307437) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
PubChem CID41307437
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CSc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H22N2O3S2/c1-27-17-8-6-15(7-9-17)21(26)16-10-12-24(13-11-16)20(25)14-28-22-23-18-4-2-3-5-19(18)29-22/h2-9,16H,10-14H2,1H3
InChIKeyQFWQFXYLCZVPQW-UHFFFAOYSA-N
XLogP4.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592728
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 51151996
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 55500827

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone (CID 41307437) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone is COc1ccc(C(=O)C2CCN(C(=O)CSc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
The InChIKey is QFWQFXYLCZVPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-27-17-8-6-15(7-9-17)21(26)16-10-12-24(13-11-16)20(25)14-28-22-23-18-4-2-3-5-19(18)29-22/h2-9,16H,10-14H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 426.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 41307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).