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

C21H25FN6O2S — CID 40809703

IUPAC2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)no1
InChIInChI=1S/C21H25FN6O2S/c1-14-12-18(26-30-14)23-19(29)13-31-21-25-24-20(15(2)27-10-4-3-5-11-27)28(21)17-8-6-16(22)7-9-17/h6-9,12,15H,3-5,10-11,13H2,1-2H3,(H,23,26,29)/t15-/m0/s1
InChIKeyCBSKSZKCACTTPT-HNNXBMFYSA-N
MW444.54 g/mol
LogP3.98
Rot. Bonds7

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

2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 40809703) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID40809703
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)no1
InChIInChI=1S/C21H25FN6O2S/c1-14-12-18(26-30-14)23-19(29)13-31-21-25-24-20(15(2)27-10-4-3-5-11-27)28(21)17-8-6-16(22)7-9-17/h6-9,12,15H,3-5,10-11,13H2,1-2H3,(H,23,26,29)/t15-/m0/s1
InChIKeyCBSKSZKCACTTPT-HNNXBMFYSA-N
XLogP3.98
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2113732
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
N-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25386461
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
ethyl 2-[[2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16511934
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41271580
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 40809703) is 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)no1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is CBSKSZKCACTTPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-14-12-18(26-30-14)23-19(29)13-31-21-25-24-20(15(2)27-10-4-3-5-11-27)28(21)17-8-6-16(22)7-9-17/h6-9,12,15H,3-5,10-11,13H2,1-2H3,(H,23,26,29)/t15-/m0/s1.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 444.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 40809703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).