1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea

C23H25ClFN5OS — CID 4694789

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H25ClFN5OS/c1-15-2-4-16(5-3-15)12-21-28-23(32-29-21)30-10-8-17(9-11-30)14-26-22(31)27-18-6-7-20(25)19(24)13-18/h2-7,13,17H,8-12,14H2,1H3,(H2,26,27,31)
InChIKeyPNVVYECUDKKFPP-UHFFFAOYSA-N
MW474.01 g/mol
LogP5.27
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea (PubChem CID 4694789) has the molecular formula C23H25ClFN5OS and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
PubChem CID4694789
Molecular FormulaC23H25ClFN5OS
Molecular Weight474.01 g/mol
Exact Mass473.15
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H25ClFN5OS/c1-15-2-4-16(5-3-15)12-21-28-23(32-29-21)30-10-8-17(9-11-30)14-26-22(31)27-18-6-7-20(25)19(24)13-18/h2-7,13,17H,8-12,14H2,1H3,(H2,26,27,31)
InChIKeyPNVVYECUDKKFPP-UHFFFAOYSA-N
XLogP5.27
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3944945
1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3269604
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3986939
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 5040698
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
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
CID 42665123
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 3991578
2-(4-chlorophenoxy)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]acetamide
CID 3482693
1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 3544232
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-2-methoxyacetamide
CID 3888156

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea (CID 4694789) is 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea is Cc1ccc(Cc2nsc(N3CCC(CNC(=O)Nc4ccc(F)c(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The InChIKey is PNVVYECUDKKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5OS/c1-15-2-4-16(5-3-15)12-21-28-23(32-29-21)30-10-8-17(9-11-30)14-26-22(31)27-18-6-7-20(25)19(24)13-18/h2-7,13,17H,8-12,14H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea has a molecular weight of 474.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 4694789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).