1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

C31H33FN4O2S — CID 72725212

IUPAC1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1nc(-c2ccccc2)c(F)s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C31H33FN4O2S/c32-29-28(26-14-8-3-9-15-26)33-30(39-29)34-31(37)36(19-18-35-20-22-38-23-21-35)17-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2,(H,33,34,37)
InChIKeyCDWCDBKFXMNEJD-UHFFFAOYSA-N
MW544.70 g/mol
LogP6.34
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 72725212) has the molecular formula C31H33FN4O2S and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID72725212
Molecular FormulaC31H33FN4O2S
Molecular Weight544.70 g/mol
Exact Mass544.23
IUPAC Name1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1nc(-c2ccccc2)c(F)s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C31H33FN4O2S/c32-29-28(26-14-8-3-9-15-26)33-30(39-29)34-31(37)36(19-18-35-20-22-38-23-21-35)17-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2,(H,33,34,37)
InChIKeyCDWCDBKFXMNEJD-UHFFFAOYSA-N
XLogP6.34
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.34
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-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea (CID 72725212) is 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1nc(-c2ccccc2)c(F)s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is CDWCDBKFXMNEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2S/c32-29-28(26-14-8-3-9-15-26)33-30(39-29)34-31(37)36(19-18-35-20-22-38-23-21-35)17-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2,(H,33,34,37).
What are the key properties of 1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 544.70 g/mol, XLogP of 6.34, 10 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-(5-fluoro-4-phenyl-1,3-thiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 72725212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).