3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C29H38N4O2S — CID 59499345

IUPAC3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCC(C)(C)c1csc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)n1
InChIInChI=1S/C29H38N4O2S/c1-29(2,3)26-22-36-27(30-26)31-28(34)33(17-16-32-18-20-35-21-19-32)15-14-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,22,25H,14-21H2,1-3H3,(H,30,31,34)
InChIKeyOWYTYSKQVZVHRB-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.83
Rot. Bonds9

About 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 59499345) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID59499345
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCC(C)(C)c1csc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)n1
InChIInChI=1S/C29H38N4O2S/c1-29(2,3)26-22-36-27(30-26)31-28(34)33(17-16-32-18-20-35-21-19-32)15-14-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,22,25H,14-21H2,1-3H3,(H,30,31,34)
InChIKeyOWYTYSKQVZVHRB-UHFFFAOYSA-N
XLogP5.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 59499345) is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is CC(C)(C)c1csc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)n1.
What is the InChIKey of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is OWYTYSKQVZVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-29(2,3)26-22-36-27(30-26)31-28(34)33(17-16-32-18-20-35-21-19-32)15-14-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,22,25H,14-21H2,1-3H3,(H,30,31,34).
What are the key properties of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 506.72 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 59499345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).