N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide

C25H32FN3O2S — CID 4999061

IUPACN-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCCCCc1ccc(SCC(NC(C)=O)C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H32FN3O2S/c1-3-4-7-20-10-12-21(13-11-20)32-18-23(27-19(2)30)25(31)29-16-14-28(15-17-29)24-9-6-5-8-22(24)26/h5-6,8-13,23H,3-4,7,14-18H2,1-2H3,(H,27,30)
InChIKeyAWMTUFZSFYUQBB-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.11
Rot. Bonds9

About N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide

N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 4999061) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID4999061
Molecular FormulaC25H32FN3O2S
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC NameN-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCCCCc1ccc(SCC(NC(C)=O)C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H32FN3O2S/c1-3-4-7-20-10-12-21(13-11-20)32-18-23(27-19(2)30)25(31)29-16-14-28(15-17-29)24-9-6-5-8-22(24)26/h5-6,8-13,23H,3-4,7,14-18H2,1-2H3,(H,27,30)
InChIKeyAWMTUFZSFYUQBB-UHFFFAOYSA-N
XLogP4.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 5167966
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
CID 89012877
N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3625209
N-[1-morpholin-4-yl-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4240193
N-[1-oxo-3-(4-phenylmethoxyphenyl)sulfanyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3923340
N-[1-(azepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4286432
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 4999061) is N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide is CCCCc1ccc(SCC(NC(C)=O)C(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is AWMTUFZSFYUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-3-4-7-20-10-12-21(13-11-20)32-18-23(27-19(2)30)25(31)29-16-14-28(15-17-29)24-9-6-5-8-22(24)26/h5-6,8-13,23H,3-4,7,14-18H2,1-2H3,(H,27,30).
What are the key properties of N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 457.62 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 4999061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).