3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one

C20H21N3O2S — CID 167756397

IUPAC3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2ncsc2c1)N1CCNC(c2ccc(O)cc2)C1
InChIInChI=1S/C20H21N3O2S/c24-16-5-3-15(4-6-16)18-12-23(10-9-21-18)20(25)8-2-14-1-7-17-19(11-14)26-13-22-17/h1,3-7,11,13,18,21,24H,2,8-10,12H2
InChIKeyIALGLFRBBFRPQA-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.11
Rot. Bonds4

About 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 167756397) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID167756397
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2ncsc2c1)N1CCNC(c2ccc(O)cc2)C1
InChIInChI=1S/C20H21N3O2S/c24-16-5-3-15(4-6-16)18-12-23(10-9-21-18)20(25)8-2-14-1-7-17-19(11-14)26-13-22-17/h1,3-7,11,13,18,21,24H,2,8-10,12H2
InChIKeyIALGLFRBBFRPQA-UHFFFAOYSA-N
XLogP3.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-ethylphenyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 119051627
3-(4-piperidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 69037109
3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110480873
(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate
CID 166360199
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
3-(dimethylamino)-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110481652
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
3-(1,3-benzothiazol-6-yl)propan-1-amine
CID 69250616
3-(3H-imidazo[4,5-c]pyridin-2-yl)-1-[3-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 167978497
3-(1H-imidazo[4,5-b]pyridin-2-yl)-1-[3-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 167768221
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one (CID 167756397) is 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc2ncsc2c1)N1CCNC(c2ccc(O)cc2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is IALGLFRBBFRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-16-5-3-15(4-6-16)18-12-23(10-9-21-18)20(25)8-2-14-1-7-17-19(11-14)26-13-22-17/h1,3-7,11,13,18,21,24H,2,8-10,12H2.
What are the key properties of 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 367.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-1-[3-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167756397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).