3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one

C20H31N3OS — CID 21474225

IUPAC3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
SMILESCN(CCCCc1ccc2c(c1)sc(=O)n2C)CCN1CCCCC1
InChIInChI=1S/C20H31N3OS/c1-21(14-15-23-12-5-3-6-13-23)11-7-4-8-17-9-10-18-19(16-17)25-20(24)22(18)2/h9-10,16H,3-8,11-15H2,1-2H3
InChIKeyDAARJKZGXDPGOO-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.34
Rot. Bonds8

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

3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one (PubChem CID 21474225) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
PubChem CID21474225
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
SMILESCN(CCCCc1ccc2c(c1)sc(=O)n2C)CCN1CCCCC1
InChIInChI=1S/C20H31N3OS/c1-21(14-15-23-12-5-3-6-13-23)11-7-4-8-17-9-10-18-19(16-17)25-20(24)22(18)2/h9-10,16H,3-8,11-15H2,1-2H3
InChIKeyDAARJKZGXDPGOO-UHFFFAOYSA-N
XLogP3.34
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one
CID 57155632
2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione
CID 10410056
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835436
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
CID 24835441
3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
CID 22413494
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
CID 123398400
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one (CID 21474225) is 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one is CN(CCCCc1ccc2c(c1)sc(=O)n2C)CCN1CCCCC1.
What is the InChIKey of 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one?
The InChIKey is DAARJKZGXDPGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-21(14-15-23-12-5-3-6-13-23)11-7-4-8-17-9-10-18-19(16-17)25-20(24)22(18)2/h9-10,16H,3-8,11-15H2,1-2H3.
What are the key properties of 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one?
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one has a molecular weight of 361.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 21474225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).