2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide

C25H33N3O3S — CID 67657131

IUPAC2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide
SMILESCCCCC(N)C(=O)N(CCc1ccccc1)CCc1ccc(OC)c2nc(OC)sc12
InChIInChI=1S/C25H33N3O3S/c1-4-5-11-20(26)24(29)28(16-14-18-9-7-6-8-10-18)17-15-19-12-13-21(30-2)22-23(19)32-25(27-22)31-3/h6-10,12-13,20H,4-5,11,14-17,26H2,1-3H3
InChIKeyBFRLJCJHDJKXQM-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.44
Rot. Bonds12

About 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide

2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide (PubChem CID 67657131) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide
PubChem CID67657131
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide
SMILESCCCCC(N)C(=O)N(CCc1ccccc1)CCc1ccc(OC)c2nc(OC)sc12
InChIInChI=1S/C25H33N3O3S/c1-4-5-11-20(26)24(29)28(16-14-18-9-7-6-8-10-18)17-15-19-12-13-21(30-2)22-23(19)32-25(27-22)31-3/h6-10,12-13,20H,4-5,11,14-17,26H2,1-3H3
InChIKeyBFRLJCJHDJKXQM-UHFFFAOYSA-N
XLogP4.44
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide 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 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide?
The IUPAC name of 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide (CID 67657131) is 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide?
The canonical SMILES for 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide is CCCCC(N)C(=O)N(CCc1ccccc1)CCc1ccc(OC)c2nc(OC)sc12.
What is the InChIKey of 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide?
The InChIKey is BFRLJCJHDJKXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-5-11-20(26)24(29)28(16-14-18-9-7-6-8-10-18)17-15-19-12-13-21(30-2)22-23(19)32-25(27-22)31-3/h6-10,12-13,20H,4-5,11,14-17,26H2,1-3H3.
What are the key properties of 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide?
2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide has a molecular weight of 455.62 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(2,4-dimethoxy-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 67657131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).