2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione

C23H25N3O3S — CID 10410056

IUPAC2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione
SMILESCN(CCCc1ccc2c(c1)sc(=O)n2C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25N3O3S/c1-24(12-5-7-16-10-11-19-20(15-16)30-23(29)25(19)2)13-6-14-26-21(27)17-8-3-4-9-18(17)22(26)28/h3-4,8-11,15H,5-7,12-14H2,1-2H3
InChIKeyXFMRWANORFVPLZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.15
Rot. Bonds8

About 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione

2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione (PubChem CID 10410056) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione
PubChem CID10410056
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione
SMILESCN(CCCc1ccc2c(c1)sc(=O)n2C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25N3O3S/c1-24(12-5-7-16-10-11-19-20(15-16)30-23(29)25(19)2)13-6-14-26-21(27)17-8-3-4-9-18(17)22(26)28/h3-4,8-11,15H,5-7,12-14H2,1-2H3
InChIKeyXFMRWANORFVPLZ-UHFFFAOYSA-N
XLogP3.15
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
CID 22413494
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120844350
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
6-[3-(3,5-dimethylmorpholin-4-yl)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835446
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835436
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
2-[3-[furan-2-ylmethyl(methyl)amino]propyl]isoindole-1,3-dione
CID 38146081

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione (CID 10410056) is 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione is CN(CCCc1ccc2c(c1)sc(=O)n2C)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione?
The InChIKey is XFMRWANORFVPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-24(12-5-7-16-10-11-19-20(15-16)30-23(29)25(19)2)13-6-14-26-21(27)17-8-3-4-9-18(17)22(26)28/h3-4,8-11,15H,5-7,12-14H2,1-2H3.
What are the key properties of 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione?
2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione has a molecular weight of 423.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 10410056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).