(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol

C24H28N6O2S — CID 21027547

IUPAC(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(Cc4cnn(-c5ccccc5)n4)CC3)ccc2s1
InChIInChI=1S/C24H28N6O2S/c1-18-26-23-13-22(7-8-24(23)33-18)32-17-21(31)16-29-11-9-28(10-12-29)15-19-14-25-30(27-19)20-5-3-2-4-6-20/h2-8,13-14,21,31H,9-12,15-17H2,1H3/t21-/m1/s1
InChIKeyOVCARYYVNJTQBF-OAQYLSRUSA-N
MW464.60 g/mol
LogP2.74
Rot. Bonds8

About (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 21027547) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID21027547
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(Cc4cnn(-c5ccccc5)n4)CC3)ccc2s1
InChIInChI=1S/C24H28N6O2S/c1-18-26-23-13-22(7-8-24(23)33-18)32-17-21(31)16-29-11-9-28(10-12-29)15-19-14-25-30(27-19)20-5-3-2-4-6-20/h2-8,13-14,21,31H,9-12,15-17H2,1H3/t21-/m1/s1
InChIKeyOVCARYYVNJTQBF-OAQYLSRUSA-N
XLogP2.74
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
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1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
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methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
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(2R)-1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10481086
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
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(2R)-1-[4-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
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2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
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N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
CID 87823742
(2R)-1-[4-[[5-(2,6-dimethylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 90933399

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol (CID 21027547) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4cnn(-c5ccccc5)n4)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is OVCARYYVNJTQBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-18-26-23-13-22(7-8-24(23)33-18)32-17-21(31)16-29-11-9-28(10-12-29)15-19-14-25-30(27-19)20-5-3-2-4-6-20/h2-8,13-14,21,31H,9-12,15-17H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 464.60 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21027547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).