2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one

C18H25N3OS — CID 119400675

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCNCC1
InChIInChI=1S/C18H25N3OS/c1-3-18(4-2,17(22)21-11-9-19-10-12-21)13-16-20-14-7-5-6-8-15(14)23-16/h5-8,19H,3-4,9-13H2,1-2H3
InChIKeyBIRZPHCQVMFRLP-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.08
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one (PubChem CID 119400675) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
PubChem CID119400675
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCNCC1
InChIInChI=1S/C18H25N3OS/c1-3-18(4-2,17(22)21-11-9-19-10-12-21)13-16-20-14-7-5-6-8-15(14)23-16/h5-8,19H,3-4,9-13H2,1-2H3
InChIKeyBIRZPHCQVMFRLP-UHFFFAOYSA-N
XLogP3.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
CID 119635596
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 38873494
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
CID 120827419
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one (CID 119400675) is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one is CCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCNCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is BIRZPHCQVMFRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-18(4-2,17(22)21-11-9-19-10-12-21)13-16-20-14-7-5-6-8-15(14)23-16/h5-8,19H,3-4,9-13H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one?
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 331.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 119400675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).