N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H28FN5OS — CID 46609132

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)Cc3ccc(F)cc3)nnc2N2CCCCC2)cc1
InChIInChI=1S/C24H28FN5OS/c1-18-6-12-21(13-7-18)30-23(29-14-4-3-5-15-29)26-27-24(30)32-17-22(31)28(2)16-19-8-10-20(25)11-9-19/h6-13H,3-5,14-17H2,1-2H3
InChIKeyNUIGUSVNPHDLDU-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.46
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46609132) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46609132
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)Cc3ccc(F)cc3)nnc2N2CCCCC2)cc1
InChIInChI=1S/C24H28FN5OS/c1-18-6-12-21(13-7-18)30-23(29-14-4-3-5-15-29)26-27-24(30)32-17-22(31)28(2)16-19-8-10-20(25)11-9-19/h6-13H,3-5,14-17H2,1-2H3
InChIKeyNUIGUSVNPHDLDU-UHFFFAOYSA-N
XLogP4.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16518564
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662291
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16578997
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8838484
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16513944
4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 46436447
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7989620
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7257217
N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40795677

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46609132) is N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N(C)Cc3ccc(F)cc3)nnc2N2CCCCC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NUIGUSVNPHDLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-18-6-12-21(13-7-18)30-23(29-14-4-3-5-15-29)26-27-24(30)32-17-22(31)28(2)16-19-8-10-20(25)11-9-19/h6-13H,3-5,14-17H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46609132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).