2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione

C18H21N3O2S — CID 20508427

IUPAC2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione
SMILESCCCC(c1csc(CN(C)C)n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21N3O2S/c1-4-7-15(14-11-24-16(19-14)10-20(2)3)21-17(22)12-8-5-6-9-13(12)18(21)23/h5-6,8-9,11,15H,4,7,10H2,1-3H3
InChIKeyGKYSKMMIHXFQHP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.34
Rot. Bonds6

About 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione

2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione (PubChem CID 20508427) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione
PubChem CID20508427
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione
SMILESCCCC(c1csc(CN(C)C)n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21N3O2S/c1-4-7-15(14-11-24-16(19-14)10-20(2)3)21-17(22)12-8-5-6-9-13(12)18(21)23/h5-6,8-9,11,15H,4,7,10H2,1-3H3
InChIKeyGKYSKMMIHXFQHP-UHFFFAOYSA-N
XLogP3.34
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione (CID 20508427) is 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione is CCCC(c1csc(CN(C)C)n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione?
The InChIKey is GKYSKMMIHXFQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-7-15(14-11-24-16(19-14)10-20(2)3)21-17(22)12-8-5-6-9-13(12)18(21)23/h5-6,8-9,11,15H,4,7,10H2,1-3H3.
What are the key properties of 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione?
2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione has a molecular weight of 343.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 20508427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).