1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea

C23H25F3N4OS — CID 44530393

IUPAC1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1cc(F)cc(F)c1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H25F3N4OS/c1-3-29(4-2)10-5-11-30(22(31)27-20-13-18(25)12-19(26)14-20)23-28-21(15-32-23)16-6-8-17(24)9-7-16/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,27,31)
InChIKeyLRURBAXCKDLEGY-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.00
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea

1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea (PubChem CID 44530393) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
PubChem CID44530393
Molecular FormulaC23H25F3N4OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC Name1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1cc(F)cc(F)c1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H25F3N4OS/c1-3-29(4-2)10-5-11-30(22(31)27-20-13-18(25)12-19(26)14-20)23-28-21(15-32-23)16-6-8-17(24)9-7-16/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,27,31)
InChIKeyLRURBAXCKDLEGY-UHFFFAOYSA-N
XLogP6.00
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea (CID 44530393) is 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea is CCN(CC)CCCN(C(=O)Nc1cc(F)cc(F)c1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is LRURBAXCKDLEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-3-29(4-2)10-5-11-30(22(31)27-20-13-18(25)12-19(26)14-20)23-28-21(15-32-23)16-6-8-17(24)9-7-16/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,27,31).
What are the key properties of 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea?
1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 462.54 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-(3,5-difluorophenyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 44530393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).