1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C18H25N3OS — CID 7538937

IUPAC1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1ccc2nc(N3CCN(C(=O)C(C)(C)C)CC3)sc2c1
InChIInChI=1S/C18H25N3OS/c1-5-13-6-7-14-15(12-13)23-17(19-14)21-10-8-20(9-11-21)16(22)18(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyNDFGKHLCGRREIQ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.55
Rot. Bonds2

About 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 7538937) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID7538937
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCc1ccc2nc(N3CCN(C(=O)C(C)(C)C)CC3)sc2c1
InChIInChI=1S/C18H25N3OS/c1-5-13-6-7-14-15(12-13)23-17(19-14)21-10-8-20(9-11-21)16(22)18(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyNDFGKHLCGRREIQ-UHFFFAOYSA-N
XLogP3.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 7538937) is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CCc1ccc2nc(N3CCN(C(=O)C(C)(C)C)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NDFGKHLCGRREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-5-13-6-7-14-15(12-13)23-17(19-14)21-10-8-20(9-11-21)16(22)18(2,3)4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 331.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 7538937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).