N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine

C21H25N3O2S — CID 46882445

IUPACN-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C21H25N3O2S/c1-3-26-19-14-16(8-9-18(19)25-2)24-12-10-15(11-13-24)22-21-23-17-6-4-5-7-20(17)27-21/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,23)
InChIKeyDOBACNIZOIMDCY-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.78
Rot. Bonds6

About N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine

N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 46882445) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID46882445
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C21H25N3O2S/c1-3-26-19-14-16(8-9-18(19)25-2)24-12-10-15(11-13-24)22-21-23-17-6-4-5-7-20(17)27-21/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,23)
InChIKeyDOBACNIZOIMDCY-UHFFFAOYSA-N
XLogP4.78
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine 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 N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 46882445) is N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine is CCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC.
What is the InChIKey of N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is DOBACNIZOIMDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-26-19-14-16(8-9-18(19)25-2)24-12-10-15(11-13-24)22-21-23-17-6-4-5-7-20(17)27-21/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 383.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethoxy-4-methoxyphenyl)piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46882445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).