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

C23H30N4O4S2 — CID 69008465

IUPAC(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCS(=O)(=O)c4ccccc4N)CC3)ccc2s1
InChIInChI=1S/C23H30N4O4S2/c1-17-25-21-14-19(6-7-22(21)32-17)31-16-18(28)15-27-10-8-26(9-11-27)12-13-33(29,30)23-5-3-2-4-20(23)24/h2-7,14,18,28H,8-13,15-16,24H2,1H3/t18-/m1/s1
InChIKeyAXFMSAYCYDKGBA-GOSISDBHSA-N
MW490.65 g/mol
LogP2.02
Rot. Bonds9

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

(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 69008465) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
PubChem CID69008465
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CCS(=O)(=O)c4ccccc4N)CC3)ccc2s1
InChIInChI=1S/C23H30N4O4S2/c1-17-25-21-14-19(6-7-22(21)32-17)31-16-18(28)15-27-10-8-26(9-11-27)12-13-33(29,30)23-5-3-2-4-20(23)24/h2-7,14,18,28H,8-13,15-16,24H2,1H3/t18-/m1/s1
InChIKeyAXFMSAYCYDKGBA-GOSISDBHSA-N
XLogP2.02
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
CID 91352526
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739
(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
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
CID 87823742
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 10276097
4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide
CID 10184540
N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide
CID 11431505

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 69008465) is (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCS(=O)(=O)c4ccccc4N)CC3)ccc2s1.
What is the InChIKey of (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The InChIKey is AXFMSAYCYDKGBA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-17-25-21-14-19(6-7-22(21)32-17)31-16-18(28)15-27-10-8-26(9-11-27)12-13-33(29,30)23-5-3-2-4-20(23)24/h2-7,14,18,28H,8-13,15-16,24H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 490.65 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 69008465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).