6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one

C20H28N2OS — CID 71463513

IUPAC6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one
SMILESC=C(CC)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1
InChIInChI=1S/C20H28N2OS/c1-3-16(2)17-9-10-18-19(15-17)24-20(23)22(18)14-8-7-13-21-11-5-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3
InChIKeyAAPJKALEVBWAPO-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.75
Rot. Bonds7

About 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one

6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one (PubChem CID 71463513) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one
PubChem CID71463513
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one
SMILESC=C(CC)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1
InChIInChI=1S/C20H28N2OS/c1-3-16(2)17-9-10-18-19(15-17)24-20(23)22(18)14-8-7-13-21-11-5-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3
InChIKeyAAPJKALEVBWAPO-UHFFFAOYSA-N
XLogP4.75
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
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-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 24807084
Ftc-146
CID 58511957
3-Benzyl-2(3H)-benzothiazolone
CID 853901
2(3H)-Benzothiazolone, 6-(1-oxopropyl)-3-[3-(1-piperidinyl)propyl]-
CID 10382125
7-(2-Dipropylamino-ethyl)-3H-benzothiazol-2-one
CID 13814264
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
3-{2-[(3aR,6aS)-3a,6a-dimethyl-octahydrocyclopenta[c]pyrrol-2-yl]ethyl}-6-propyl-2,3-dihydro-1,3-benzothiazol-2-one, 13
CID 58386769
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-Methyl-6-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 10717072

Frequently Asked Questions

What is the IUPAC name of 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one?
The IUPAC name of 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one (CID 71463513) is 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one is C=C(CC)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1.
What is the InChIKey of 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one?
The InChIKey is AAPJKALEVBWAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-3-16(2)17-9-10-18-19(15-17)24-20(23)22(18)14-8-7-13-21-11-5-4-6-12-21/h9-10,15H,2-8,11-14H2,1H3.
What are the key properties of 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one?
6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one has a molecular weight of 344.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-en-2-yl-3-(4-piperidin-1-ylbutyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 71463513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).