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

C21H25N3O2S — CID 46882446

IUPAC1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
SMILESCCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C21H25N3O2S/c1-3-26-19-14-16(8-9-18(19)25-2)22-15-10-12-24(13-11-15)21-23-17-6-4-5-7-20(17)27-21/h4-9,14-15,22H,3,10-13H2,1-2H3
InChIKeyRCVQHRFUQUDKCO-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.78
Rot. Bonds6

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

1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine (PubChem CID 46882446) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
PubChem CID46882446
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
SMILESCCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C21H25N3O2S/c1-3-26-19-14-16(8-9-18(19)25-2)22-15-10-12-24(13-11-15)21-23-17-6-4-5-7-20(17)27-21/h4-9,14-15,22H,3,10-13H2,1-2H3
InChIKeyRCVQHRFUQUDKCO-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 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-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 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine (CID 46882446) is 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine is CCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
The InChIKey is RCVQHRFUQUDKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-26-19-14-16(8-9-18(19)25-2)22-15-10-12-24(13-11-15)21-23-17-6-4-5-7-20(17)27-21/h4-9,14-15,22H,3,10-13H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-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 1-(1,3-benzothiazol-2-yl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 46882446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).