1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea

C22H21F2N5O2S — CID 41159439

IUPAC1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C22H21F2N5O2S/c23-15-1-5-17(6-2-15)25-21(31)27-22-26-18(14-32-22)13-20(30)29-11-9-28(10-12-29)19-7-3-16(24)4-8-19/h1-8,14H,9-13H2,(H2,25,26,27,31)
InChIKeyBWRRWGYKKKKYSN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.96
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea

1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea (PubChem CID 41159439) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
PubChem CID41159439
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C22H21F2N5O2S/c23-15-1-5-17(6-2-15)25-21(31)27-22-26-18(14-32-22)13-20(30)29-11-9-28(10-12-29)19-7-3-16(24)4-8-19/h1-8,14H,9-13H2,(H2,25,26,27,31)
InChIKeyBWRRWGYKKKKYSN-UHFFFAOYSA-N
XLogP3.96
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 41159447
1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 41159437
1-cyclopentyl-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 18567749
N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41160012
1-(4-fluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 44922369
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 41158642
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]ethanone
CID 30941122
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940520
N-(4-chlorophenyl)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 16899261
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386604
N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41160022
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea (CID 41159439) is 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is BWRRWGYKKKKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c23-15-1-5-17(6-2-15)25-21(31)27-22-26-18(14-32-22)13-20(30)29-11-9-28(10-12-29)19-7-3-16(24)4-8-19/h1-8,14H,9-13H2,(H2,25,26,27,31).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 457.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 41159439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).