N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H27FN4OS — CID 51729000

IUPACN-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1C
InChIInChI=1S/C24H27FN4OS/c1-16-7-12-21(13-17(16)2)29-15-26-28-24(29)31-14-22(30)27-23(18-5-3-4-6-18)19-8-10-20(25)11-9-19/h7-13,15,18,23H,3-6,14H2,1-2H3,(H,27,30)/t23-/m1/s1
InChIKeyFHAZQYBRHYTXFB-HSZRJFAPSA-N
MW438.57 g/mol
LogP5.16
Rot. Bonds7

About N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51729000) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID51729000
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC NameN-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1C
InChIInChI=1S/C24H27FN4OS/c1-16-7-12-21(13-17(16)2)29-15-26-28-24(29)31-14-22(30)27-23(18-5-3-4-6-18)19-8-10-20(25)11-9-19/h7-13,15,18,23H,3-6,14H2,1-2H3,(H,27,30)/t23-/m1/s1
InChIKeyFHAZQYBRHYTXFB-HSZRJFAPSA-N
XLogP5.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
N-cyclopentyl-4-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55820017
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51327794
N-(2-cyclopentylsulfanylphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32560515
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423616
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51327364
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 55503742
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56569193
N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
N-(4-fluoro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32689488
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51729000) is N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1C.
What is the InChIKey of N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FHAZQYBRHYTXFB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-16-7-12-21(13-17(16)2)29-15-26-28-24(29)31-14-22(30)27-23(18-5-3-4-6-18)19-8-10-20(25)11-9-19/h7-13,15,18,23H,3-6,14H2,1-2H3,(H,27,30)/t23-/m1/s1.
What are the key properties of N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51729000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).