3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea

C24H26FN5OS — CID 44530392

IUPAC3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1ccc(C#N)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN5OS/c1-3-29(4-2)14-5-15-30(23(31)27-21-12-6-18(16-26)7-13-21)24-28-22(17-32-24)19-8-10-20(25)11-9-19/h6-13,17H,3-5,14-15H2,1-2H3,(H,27,31)
InChIKeySMLJTNIOEXLIMO-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.59
Rot. Bonds9

About 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea

3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea (PubChem CID 44530392) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
PubChem CID44530392
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC Name3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1ccc(C#N)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN5OS/c1-3-29(4-2)14-5-15-30(23(31)27-21-12-6-18(16-26)7-13-21)24-28-22(17-32-24)19-8-10-20(25)11-9-19/h6-13,17H,3-5,14-15H2,1-2H3,(H,27,31)
InChIKeySMLJTNIOEXLIMO-UHFFFAOYSA-N
XLogP5.59
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea (CID 44530392) is 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea is CCN(CC)CCCN(C(=O)Nc1ccc(C#N)cc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is SMLJTNIOEXLIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-3-29(4-2)14-5-15-30(23(31)27-21-12-6-18(16-26)7-13-21)24-28-22(17-32-24)19-8-10-20(25)11-9-19/h6-13,17H,3-5,14-15H2,1-2H3,(H,27,31).
What are the key properties of 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 451.57 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[3-(diethylamino)propyl]-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 44530392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).