4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole

C20H23N3OS — CID 121081648

IUPAC4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(c4cccc(C)c4)CC3)nc12
InChIInChI=1S/C20H23N3OS/c1-3-24-17-8-5-9-18-19(17)21-20(25-18)23-12-10-22(11-13-23)16-7-4-6-15(2)14-16/h4-9,14H,3,10-13H2,1-2H3
InChIKeyAXMLAJQHNFUBEN-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.33
Rot. Bonds4

About 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole

4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121081648) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID121081648
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(c4cccc(C)c4)CC3)nc12
InChIInChI=1S/C20H23N3OS/c1-3-24-17-8-5-9-18-19(17)21-20(25-18)23-12-10-22(11-13-23)16-7-4-6-15(2)14-16/h4-9,14H,3,10-13H2,1-2H3
InChIKeyAXMLAJQHNFUBEN-UHFFFAOYSA-N
XLogP4.33
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 16936927
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154575671
(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole (CID 121081648) is 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole is CCOc1cccc2sc(N3CCN(c4cccc(C)c4)CC3)nc12.
What is the InChIKey of 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is AXMLAJQHNFUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-3-24-17-8-5-9-18-19(17)21-20(25-18)23-12-10-22(11-13-23)16-7-4-6-15(2)14-16/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole?
4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 353.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).