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

C35H43N5O2S — CID 59499320

IUPAC3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCCN(CC)c1ccc(-c2csc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1
InChIInChI=1S/C35H43N5O2S/c1-3-39(4-2)31-17-15-30(16-18-31)33-27-43-34(36-33)37-35(41)40(22-21-38-23-25-42-26-24-38)20-19-32(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,27,32H,3-4,19-26H2,1-2H3,(H,36,37,41)
InChIKeyYTBJOAVODBBCLB-UHFFFAOYSA-N
MW597.83 g/mol
LogP7.04
Rot. Bonds13

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

3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 59499320) has the molecular formula C35H43N5O2S and a molecular weight of 597.83 g/mol. Its IUPAC name is 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID59499320
Molecular FormulaC35H43N5O2S
Molecular Weight597.83 g/mol
Exact Mass597.31
IUPAC Name3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCCN(CC)c1ccc(-c2csc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1
InChIInChI=1S/C35H43N5O2S/c1-3-39(4-2)31-17-15-30(16-18-31)33-27-43-34(36-33)37-35(41)40(22-21-38-23-25-42-26-24-38)20-19-32(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,27,32H,3-4,19-26H2,1-2H3,(H,36,37,41)
InChIKeyYTBJOAVODBBCLB-UHFFFAOYSA-N
XLogP7.04
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.83
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 59499320) is 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is CCN(CC)c1ccc(-c2csc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1.
What is the InChIKey of 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is YTBJOAVODBBCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O2S/c1-3-39(4-2)31-17-15-30(16-18-31)33-27-43-34(36-33)37-35(41)40(22-21-38-23-25-42-26-24-38)20-19-32(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,27,32H,3-4,19-26H2,1-2H3,(H,36,37,41).
What are the key properties of 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 597.83 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 59499320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).