2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C25H25FN6O3S2 — CID 2482735

IUPAC2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H25FN6O3S2/c26-22-8-4-3-7-20(22)16-23-28-29-25(32(23)27)36-17-24(33)30-11-13-31(14-12-30)37(34,35)21-10-9-18-5-1-2-6-19(18)15-21/h1-10,15H,11-14,16-17,27H2
InChIKeyNLOWHBPIONTIHB-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.50
Rot. Bonds7

About 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2482735) has the molecular formula C25H25FN6O3S2 and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID2482735
Molecular FormulaC25H25FN6O3S2
Molecular Weight540.65 g/mol
Exact Mass540.14
IUPAC Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H25FN6O3S2/c26-22-8-4-3-7-20(22)16-23-28-29-25(32(23)27)36-17-24(33)30-11-13-31(14-12-30)37(34,35)21-10-9-18-5-1-2-6-19(18)15-21/h1-10,15H,11-14,16-17,27H2
InChIKeyNLOWHBPIONTIHB-UHFFFAOYSA-N
XLogP2.50
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4856923
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 42965374
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2429111
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2409869
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
CID 2127586
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2482735) is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is NLOWHBPIONTIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S2/c26-22-8-4-3-7-20(22)16-23-28-29-25(32(23)27)36-17-24(33)30-11-13-31(14-12-30)37(34,35)21-10-9-18-5-1-2-6-19(18)15-21/h1-10,15H,11-14,16-17,27H2.
What are the key properties of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 540.65 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2482735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).