3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C35H36N4O2S — CID 16736324

IUPAC3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C35H36N4O2S/c40-35(36-30-15-9-14-29(26-30)34-37-32-16-7-8-17-33(32)42-34)39(21-20-38-22-24-41-25-23-38)19-18-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-17,26,31H,18-25H2,(H,36,40)
InChIKeyOUYPKCMCAFZJAZ-UHFFFAOYSA-N
MW576.77 g/mol
LogP7.35
Rot. Bonds10

About 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 16736324) has the molecular formula C35H36N4O2S and a molecular weight of 576.77 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID16736324
Molecular FormulaC35H36N4O2S
Molecular Weight576.77 g/mol
Exact Mass576.26
IUPAC Name3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C35H36N4O2S/c40-35(36-30-15-9-14-29(26-30)34-37-32-16-7-8-17-33(32)42-34)39(21-20-38-22-24-41-25-23-38)19-18-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-17,26,31H,18-25H2,(H,36,40)
InChIKeyOUYPKCMCAFZJAZ-UHFFFAOYSA-N
XLogP7.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-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 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 16736324) is 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is OUYPKCMCAFZJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2S/c40-35(36-30-15-9-14-29(26-30)34-37-32-16-7-8-17-33(32)42-34)39(21-20-38-22-24-41-25-23-38)19-18-31(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-17,26,31H,18-25H2,(H,36,40).
What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 576.77 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 16736324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).