1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

C30H34N4O3S — CID 11955187

IUPAC1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIInChI=1S/C30H34N4O3S/c1-36-25-12-13-27-28(22-25)38-29(31-27)32-30(35)34(17-16-33-18-20-37-21-19-33)15-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,26H,14-21H2,1H3,(H,31,32,35)
InChIKeySNQLYBYKPJDMFL-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.69
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 11955187) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID11955187
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIInChI=1S/C30H34N4O3S/c1-36-25-12-13-27-28(22-25)38-29(31-27)32-30(35)34(17-16-33-18-20-37-21-19-33)15-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,26H,14-21H2,1H3,(H,31,32,35)
InChIKeySNQLYBYKPJDMFL-UHFFFAOYSA-N
XLogP5.69
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (CID 11955187) is 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is COc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is SNQLYBYKPJDMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-36-25-12-13-27-28(22-25)38-29(31-27)32-30(35)34(17-16-33-18-20-37-21-19-33)15-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,26H,14-21H2,1H3,(H,31,32,35).
What are the key properties of 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 530.69 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 11955187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).