6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole

C18H25N3OS — CID 172901090

IUPAC6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1ccc2nc(N3CCN(C4CCOCC4)CC3)sc2c1
InChIInChI=1S/C18H25N3OS/c1-2-14-3-4-16-17(13-14)23-18(19-16)21-9-7-20(8-10-21)15-5-11-22-12-6-15/h3-4,13,15H,2,5-12H2,1H3
InChIKeyOFBWFGZUMUTSDV-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.16
Rot. Bonds3

About 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole

6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 172901090) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID172901090
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1ccc2nc(N3CCN(C4CCOCC4)CC3)sc2c1
InChIInChI=1S/C18H25N3OS/c1-2-14-3-4-16-17(13-14)23-18(19-16)21-9-7-20(8-10-21)15-5-11-22-12-6-15/h3-4,13,15H,2,5-12H2,1H3
InChIKeyOFBWFGZUMUTSDV-UHFFFAOYSA-N
XLogP3.16
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
2-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172891718
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
1-(6-ethyl-1,3-benzothiazol-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 171691603
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
CID 121083428
N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 108781518
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole (CID 172901090) is 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole is CCc1ccc2nc(N3CCN(C4CCOCC4)CC3)sc2c1.
What is the InChIKey of 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is OFBWFGZUMUTSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-14-3-4-16-17(13-14)23-18(19-16)21-9-7-20(8-10-21)15-5-11-22-12-6-15/h3-4,13,15H,2,5-12H2,1H3.
What are the key properties of 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole?
6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 331.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 172901090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).