1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone

C21H22N2O2S — CID 47017726

IUPAC1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(CCc2ccc(O)cc2)CC1
InChIInChI=1S/C21H22N2O2S/c24-18-6-3-15(4-7-18)1-2-16-9-11-23(12-10-16)21(25)17-5-8-19-20(13-17)26-14-22-19/h3-8,13-14,16,24H,1-2,9-12H2
InChIKeyXNQOTQWCQDHKCE-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.49
Rot. Bonds4

About 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 47017726) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID47017726
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(CCc2ccc(O)cc2)CC1
InChIInChI=1S/C21H22N2O2S/c24-18-6-3-15(4-7-18)1-2-16-9-11-23(12-10-16)21(25)17-5-8-19-20(13-17)26-14-22-19/h3-8,13-14,16,24H,1-2,9-12H2
InChIKeyXNQOTQWCQDHKCE-UHFFFAOYSA-N
XLogP4.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575268
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]propanamide
CID 126766405
1,3-benzothiazol-6-yl-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 9450209
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191329
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1,3-benzothiazol-6-yl-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192253

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone (CID 47017726) is 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCC(CCc2ccc(O)cc2)CC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is XNQOTQWCQDHKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-18-6-3-15(4-7-18)1-2-16-9-11-23(12-10-16)21(25)17-5-8-19-20(13-17)26-14-22-19/h3-8,13-14,16,24H,1-2,9-12H2.
What are the key properties of 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 366.49 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 47017726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).