4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide

C26H29N5O2S — CID 70977643

IUPAC4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide
SMILESCc1nc(NC(C)c2cccc(OCCCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H29N5O2S/c1-17(19-7-5-8-21(13-19)33-12-6-9-26(32)31(3)4)28-25-15-23(29-18(2)30-25)20-10-11-22-24(14-20)34-16-27-22/h5,7-8,10-11,13-17H,6,9,12H2,1-4H3,(H,28,29,30)
InChIKeyPAHBQVXOGYFAEQ-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.48
Rot. Bonds9

About 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide

4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide (PubChem CID 70977643) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide
PubChem CID70977643
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide
SMILESCc1nc(NC(C)c2cccc(OCCCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H29N5O2S/c1-17(19-7-5-8-21(13-19)33-12-6-9-26(32)31(3)4)28-25-15-23(29-18(2)30-25)20-10-11-22-24(14-20)34-16-27-22/h5,7-8,10-11,13-17H,6,9,12H2,1-4H3,(H,28,29,30)
InChIKeyPAHBQVXOGYFAEQ-UHFFFAOYSA-N
XLogP5.48
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide (CID 70977643) is 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide is Cc1nc(NC(C)c2cccc(OCCCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide?
The InChIKey is PAHBQVXOGYFAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17(19-7-5-8-21(13-19)33-12-6-9-26(32)31(3)4)28-25-15-23(29-18(2)30-25)20-10-11-22-24(14-20)34-16-27-22/h5,7-8,10-11,13-17H,6,9,12H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide?
4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide has a molecular weight of 475.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 70977643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).