1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea

C22H27N5O2S — CID 71655734

IUPAC1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESCCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1
InChIInChI=1S/C22H27N5O2S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(25-18)26-21(28)24-11-14-27-12-9-23-10-13-27/h3-8,15,23H,2,9-14H2,1H3,(H2,24,25,26,28)
InChIKeyDZDUTNLSSQXEMT-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.39
Rot. Bonds7

About 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea

1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 71655734) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID71655734
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESCCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1
InChIInChI=1S/C22H27N5O2S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(25-18)26-21(28)24-11-14-27-12-9-23-10-13-27/h3-8,15,23H,2,9-14H2,1H3,(H2,24,25,26,28)
InChIKeyDZDUTNLSSQXEMT-UHFFFAOYSA-N
XLogP3.39
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea 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-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea (CID 71655734) is 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea is CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1.
What is the InChIKey of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is DZDUTNLSSQXEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(25-18)26-21(28)24-11-14-27-12-9-23-10-13-27/h3-8,15,23H,2,9-14H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea?
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 425.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 71655734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).