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

C22H25Cl2N3O2S — CID 173163409

IUPAC1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc2s1
InChIInChI=1S/C22H25Cl2N3O2S/c1-15-25-21-11-18(3-5-22(21)30-15)29-14-17(28)13-27-8-6-26(7-9-27)12-16-2-4-19(23)20(24)10-16/h2-5,10-11,17,28H,6-9,12-14H2,1H3
InChIKeyWCWLGWPVDQQPEL-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.47
Rot. Bonds7

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

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (PubChem CID 173163409) has the molecular formula C22H25Cl2N3O2S and a molecular weight of 466.43 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
PubChem CID173163409
Molecular FormulaC22H25Cl2N3O2S
Molecular Weight466.43 g/mol
Exact Mass465.10
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
SMILESCc1nc2cc(OCC(O)CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc2s1
InChIInChI=1S/C22H25Cl2N3O2S/c1-15-25-21-11-18(3-5-22(21)30-15)29-14-17(28)13-27-8-6-26(7-9-27)12-16-2-4-19(23)20(24)10-16/h2-5,10-11,17,28H,6-9,12-14H2,1H3
InChIKeyWCWLGWPVDQQPEL-UHFFFAOYSA-N
XLogP4.47
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carbothioamide
CID 11431505
(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
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
1-[4-[[3-(2,3-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 22064167
(2R)-1-[4-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10482236
(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
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-(4-phenylphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 11397977
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
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
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
CID 87823742
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-(3-methylpiperazin-1-yl)propan-2-ol
CID 22064269
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[(5-phenyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 22064251

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol (CID 173163409) is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is Cc1nc2cc(OCC(O)CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc2s1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
The InChIKey is WCWLGWPVDQQPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2S/c1-15-25-21-11-18(3-5-22(21)30-15)29-14-17(28)13-27-8-6-26(7-9-27)12-16-2-4-19(23)20(24)10-16/h2-5,10-11,17,28H,6-9,12-14H2,1H3.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol?
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol has a molecular weight of 466.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 173163409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).