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

C30H34N4O2S — CID 73350406

IUPAC1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1cccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc12
InChIInChI=1S/C30H34N4O2S/c1-23-9-8-14-27-28(23)31-29(37-27)32-30(35)34(18-17-33-19-21-36-22-20-33)16-15-26(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,26H,15-22H2,1H3,(H,31,32,35)
InChIKeyXUCCLIRSYCGFRB-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.99
Rot. Bonds9

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

1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 73350406) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID73350406
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1cccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc12
InChIInChI=1S/C30H34N4O2S/c1-23-9-8-14-27-28(23)31-29(37-27)32-30(35)34(18-17-33-19-21-36-22-20-33)16-15-26(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,26H,15-22H2,1H3,(H,31,32,35)
InChIKeyXUCCLIRSYCGFRB-UHFFFAOYSA-N
XLogP5.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (CID 73350406) is 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is Cc1cccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc12.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is XUCCLIRSYCGFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-23-9-8-14-27-28(23)31-29(37-27)32-30(35)34(18-17-33-19-21-36-22-20-33)16-15-26(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,26H,15-22H2,1H3,(H,31,32,35).
What are the key properties of 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 514.70 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-(4-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 73350406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).