6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one

C17H25N3OS — CID 174300896

IUPAC6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILES[H]/N=C(\CCC)CCN(C)CCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C17H25N3OS/c1-4-5-14(18)9-11-19(2)10-8-13-6-7-15-16(12-13)22-17(21)20(15)3/h6-7,12,18H,4-5,8-11H2,1-3H3/b18-14+
InChIKeyLNDPBECPVHKCLP-NBVRZTHBSA-N
MW319.47 g/mol
LogP3.28
Rot. Bonds8

About 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one

6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 174300896) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID174300896
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILES[H]/N=C(\CCC)CCN(C)CCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C17H25N3OS/c1-4-5-14(18)9-11-19(2)10-8-13-6-7-15-16(12-13)22-17(21)20(15)3/h6-7,12,18H,4-5,8-11H2,1-3H3/b18-14+
InChIKeyLNDPBECPVHKCLP-NBVRZTHBSA-N
XLogP3.28
TPSA49.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione
CID 10410056
3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
CID 166178372
3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
CID 22413494
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120844350
6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 166271204
6-[3-(3,5-dimethylmorpholin-4-yl)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835446
3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
CID 120839548
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one (CID 174300896) is 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one is [H]/N=C(\CCC)CCN(C)CCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is LNDPBECPVHKCLP-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-5-14(18)9-11-19(2)10-8-13-6-7-15-16(12-13)22-17(21)20(15)3/h6-7,12,18H,4-5,8-11H2,1-3H3/b18-14+.
What are the key properties of 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one?
6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 319.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 174300896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).