N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide

C24H25F3N4OS — CID 4654151

IUPACN-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(C(F)(F)F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H25F3N4OS/c1-16-2-4-17(5-3-16)14-21-29-23(33-30-21)31-12-10-18(11-13-31)15-28-22(32)19-6-8-20(9-7-19)24(25,26)27/h2-9,18H,10-15H2,1H3,(H,28,32)
InChIKeyVXEGRAGRTXUQNT-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.10
Rot. Bonds6

About N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 4654151) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID4654151
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC NameN-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(C(F)(F)F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H25F3N4OS/c1-16-2-4-17(5-3-16)14-21-29-23(33-30-21)31-12-10-18(11-13-31)15-28-22(32)19-6-8-20(9-7-19)24(25,26)27/h2-9,18H,10-15H2,1H3,(H,28,32)
InChIKeyVXEGRAGRTXUQNT-UHFFFAOYSA-N
XLogP5.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 4654151) is N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide is Cc1ccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(C(F)(F)F)cc4)CC3)n2)cc1.
What is the InChIKey of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is VXEGRAGRTXUQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-16-2-4-17(5-3-16)14-21-29-23(33-30-21)31-12-10-18(11-13-31)15-28-22(32)19-6-8-20(9-7-19)24(25,26)27/h2-9,18H,10-15H2,1H3,(H,28,32).
What are the key properties of N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 474.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).