3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one

C13H18N2OS — CID 15186653

IUPAC3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2OS/c1-14-8-4-3-5-10-6-7-11-12(9-10)17-13(16)15(11)2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyJFCWMXBQRYCECP-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.14
Rot. Bonds5

About 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one

3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one (PubChem CID 15186653) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
PubChem CID15186653
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2OS/c1-14-8-4-3-5-10-6-7-11-12(9-10)17-13(16)15(11)2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyJFCWMXBQRYCECP-UHFFFAOYSA-N
XLogP2.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.14
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-(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
Ftc-146
CID 58511957
3-Benzyl-2(3H)-benzothiazolone
CID 853901
7-(2-Dipropylamino-ethyl)-3H-benzothiazol-2-one
CID 13814264
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-Methyl-6-[2-(4-phenyl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10522029
3-Methyl-6-[2-(4-phenyl-piperidin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 9863340

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one (CID 15186653) is 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one is CNCCCCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
The InChIKey is JFCWMXBQRYCECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14-8-4-3-5-10-6-7-11-12(9-10)17-13(16)15(11)2/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 15186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).