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

C22H25FN6OS — CID 3886230

IUPAC1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccccc1
InChIInChI=1S/C22H25FN6OS/c23-18-8-6-17(7-9-18)16-20-26-22(31-27-20)29-14-12-28(13-15-29)11-10-24-21(30)25-19-4-2-1-3-5-19/h1-9H,10-16H2,(H2,24,25,30)
InChIKeyRYLGMQFDFKKMBD-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.21
Rot. Bonds7

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

1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea (PubChem CID 3886230) has the molecular formula C22H25FN6OS and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
PubChem CID3886230
Molecular FormulaC22H25FN6OS
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Name1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccccc1
InChIInChI=1S/C22H25FN6OS/c23-18-8-6-17(7-9-18)16-20-26-22(31-27-20)29-14-12-28(13-15-29)11-10-24-21(30)25-19-4-2-1-3-5-19/h1-9H,10-16H2,(H2,24,25,30)
InChIKeyRYLGMQFDFKKMBD-UHFFFAOYSA-N
XLogP3.21
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4666325
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3943604
1-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-(4-ethylphenyl)urea
CID 5027568
ethyl 4-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylcarbamoylamino]benzoate
CID 4309828
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-(4-bromophenyl)-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 4217672
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]naphthalene-1-carboxamide
CID 3926897
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3581897
1-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-nitrophenyl)urea
CID 42777031
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 5015037
N-[2-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]-3-fluorobenzamide
CID 3935869
3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 5005153

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea (CID 3886230) is 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea is O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea?
The InChIKey is RYLGMQFDFKKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6OS/c23-18-8-6-17(7-9-18)16-20-26-22(31-27-20)29-14-12-28(13-15-29)11-10-24-21(30)25-19-4-2-1-3-5-19/h1-9H,10-16H2,(H2,24,25,30).
What are the key properties of 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea?
1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea has a molecular weight of 440.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 3886230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).