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

C24H32FN5OS — CID 25386461

IUPACN-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H32FN5OS/c1-5-24(6-2,7-3)26-21(31)17-32-23-28-27-22(18(4)29-15-9-8-10-16-29)30(23)20-13-11-19(25)12-14-20/h1,11-14,18H,6-10,15-17H2,2-4H3,(H,26,31)/t18-/m0/s1
InChIKeyHFXWAWLVOPCRPT-SFHVURJKSA-N
MW457.62 g/mol
LogP4.35
Rot. Bonds9

About 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

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 (PubChem CID 25386461) has the molecular formula C24H32FN5OS and a molecular weight of 457.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25386461
Molecular FormulaC24H32FN5OS
Molecular Weight457.62 g/mol
Exact Mass457.23
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H32FN5OS/c1-5-24(6-2,7-3)26-21(31)17-32-23-28-27-22(18(4)29-15-9-8-10-16-29)30(23)20-13-11-19(25)12-14-20/h1,11-14,18H,6-10,15-17H2,2-4H3,(H,26,31)/t18-/m0/s1
InChIKeyHFXWAWLVOPCRPT-SFHVURJKSA-N
XLogP4.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
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
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
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799
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-(2,3-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
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
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(CC)(CC)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is HFXWAWLVOPCRPT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32FN5OS/c1-5-24(6-2,7-3)26-21(31)17-32-23-28-27-22(18(4)29-15-9-8-10-16-29)30(23)20-13-11-19(25)12-14-20/h1,11-14,18H,6-10,15-17H2,2-4H3,(H,26,31)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.62 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25386461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).