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

C12H16N2OS — CID 19092086

IUPAC6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H16N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,2-4,7H2,1H3,(H,14,15)
InChIKeyIIHXKXZCCFRPKP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.13
Rot. Bonds5

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

6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one (PubChem CID 19092086) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
PubChem CID19092086
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H16N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,2-4,7H2,1H3,(H,14,15)
InChIKeyIIHXKXZCCFRPKP-UHFFFAOYSA-N
XLogP2.13
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
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
3-Methyl-6-[4-(4-phenyl-piperidin-1-yl)-butyl]-3H-benzothiazol-2-one
CID 10339767

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one (CID 19092086) is 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one is CNCCCCc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is IIHXKXZCCFRPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 19092086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).