(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol

C21H25N3O3S — CID 51595920

IUPAC(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
SMILESCOc1ccc(OC)c([C@H](O)CN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-26-15-7-8-19(27-2)17(13-15)18(25)14-23-9-11-24(12-10-23)21-16-5-3-4-6-20(16)28-22-21/h3-8,13,18,25H,9-12,14H2,1-2H3/t18-/m1/s1
InChIKeyRYSOCOQQDKWOJN-GOSISDBHSA-N
MW399.52 g/mol
LogP3.17
Rot. Bonds6

About (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol

(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol (PubChem CID 51595920) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
PubChem CID51595920
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
SMILESCOc1ccc(OC)c([C@H](O)CN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-26-15-7-8-19(27-2)17(13-15)18(25)14-23-9-11-24(12-10-23)21-16-5-3-4-6-20(16)28-22-21/h3-8,13,18,25H,9-12,14H2,1-2H3/t18-/m1/s1
InChIKeyRYSOCOQQDKWOJN-GOSISDBHSA-N
XLogP3.17
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 46968065
1-(2,5-dimethoxyphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanol
CID 53180201
(1S)-1-(2,5-dimethoxyphenyl)-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanol
CID 52905693
N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 58098087
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopropyl]methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 123650526
2-(4-benzhydrylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)ethanol
CID 10071478
[4-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 46956925
1-(2,5-dimethoxyphenyl)-2-(3-ethylpyrrolidin-1-yl)ethanol
CID 115688534
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 146040720
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
CID 45494742
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol?
The IUPAC name of (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol (CID 51595920) is (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol is COc1ccc(OC)c([C@H](O)CN2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol?
The InChIKey is RYSOCOQQDKWOJN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-26-15-7-8-19(27-2)17(13-15)18(25)14-23-9-11-24(12-10-23)21-16-5-3-4-6-20(16)28-22-21/h3-8,13,18,25H,9-12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol?
(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol has a molecular weight of 399.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 51595920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).