1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea

C22H24ClFN6OS — CID 3943604

IUPAC1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN6OS/c23-17-3-7-19(8-4-17)26-21(31)25-9-10-29-11-13-30(14-12-29)22-27-20(28-32-22)15-16-1-5-18(24)6-2-16/h1-8H,9-15H2,(H2,25,26,31)
InChIKeyIGSWOJBWMIAMHP-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.87
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea

1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 3943604) has the molecular formula C22H24ClFN6OS and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
PubChem CID3943604
Molecular FormulaC22H24ClFN6OS
Molecular Weight474.99 g/mol
Exact Mass474.14
IUPAC Name1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN6OS/c23-17-3-7-19(8-4-17)26-21(31)25-9-10-29-11-13-30(14-12-29)22-27-20(28-32-22)15-16-1-5-18(24)6-2-16/h1-8H,9-15H2,(H2,25,26,31)
InChIKeyIGSWOJBWMIAMHP-UHFFFAOYSA-N
XLogP3.87
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3554982
1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
CID 3886230
1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4666325
ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate
CID 4309828
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3581897
3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 5005153
1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea
CID 5027568
1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 5158758
1-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4217672
3,4-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 4030701
1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
CID 42777031
2-chloro-N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 3341589

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 3943604) is 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?
The InChIKey is IGSWOJBWMIAMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6OS/c23-17-3-7-19(8-4-17)26-21(31)25-9-10-29-11-13-30(14-12-29)22-27-20(28-32-22)15-16-1-5-18(24)6-2-16/h1-8H,9-15H2,(H2,25,26,31).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 474.99 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 3943604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).