1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one

C21H33N3O2S — CID 67852095

IUPAC1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one
SMILESCN1CS(=O)c2cc(CCCCNCCCCN3CCCCC3=O)ccc21
InChIInChI=1S/C21H33N3O2S/c1-23-17-27(26)20-16-18(10-11-19(20)23)8-2-4-12-22-13-5-7-15-24-14-6-3-9-21(24)25/h10-11,16,22H,2-9,12-15,17H2,1H3
InChIKeyPZSJSXQSIPBPOR-UHFFFAOYSA-N
MW391.58 g/mol
LogP2.91
Rot. Bonds10

About 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one

1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one (PubChem CID 67852095) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one
PubChem CID67852095
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one
SMILESCN1CS(=O)c2cc(CCCCNCCCCN3CCCCC3=O)ccc21
InChIInChI=1S/C21H33N3O2S/c1-23-17-27(26)20-16-18(10-11-19(20)23)8-2-4-12-22-13-5-7-15-24-14-6-3-9-21(24)25/h10-11,16,22H,2-9,12-15,17H2,1H3
InChIKeyPZSJSXQSIPBPOR-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(3-Piperidin-1-ylpropyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386778
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510
6-(But-1-en-2-yl)-3-[3-(piperidin-1-yl)propyl]-2,3-dihydro-1,3-benzothiazol-2-one, 11
CID 71463512
3-(2-Cyclohexylethyl)-6-(pent-1-en-2-yl)-2,3-dihydro-1,3-benzothiazol-2-one, 10
CID 71463511
6-(But-1-en-2-yl)-3-[4-(piperidin-1-yl)butyl]-2,3-dihydro-1,3-benzothiazol-2-one, 12
CID 71463513
6-[4-((3R,5S)-3,5-Dimethyl-piperazin-1-yl)-butyl]-3-methyl-3H-benzothiazol-2-one
CID 44270247
N-benzyl-3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanamide
CID 767741
N-(2-cyclohex-1-en-1-ylethyl)-3-[(2-methyl-1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]propanamide
CID 3243723
N-(2-cyclohex-1-en-1-ylethyl)-3-[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]propanamide
CID 3244355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one?
The IUPAC name of 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one (CID 67852095) is 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one?
The canonical SMILES for 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one is CN1CS(=O)c2cc(CCCCNCCCCN3CCCCC3=O)ccc21.
What is the InChIKey of 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one?
The InChIKey is PZSJSXQSIPBPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-23-17-27(26)20-16-18(10-11-19(20)23)8-2-4-12-22-13-5-7-15-24-14-6-3-9-21(24)25/h10-11,16,22H,2-9,12-15,17H2,1H3.
What are the key properties of 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one?
1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one has a molecular weight of 391.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methyl-1-oxo-2H-1,3-benzothiazol-6-yl)butylamino]butyl]piperidin-2-one is sourced from PubChem (CID 67852095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).