methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate

C17H24FN3O3S — CID 7584210

IUPACmethyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O3S/c1-24-16(22)15(7-12-25-2)19-17(23)21-10-8-20(9-11-21)14-5-3-13(18)4-6-14/h3-6,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1
InChIKeyCOCCQRPXFJKLKI-HNNXBMFYSA-N
MW369.46 g/mol
LogP1.95
Rot. Bonds6

About methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 7584210) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID7584210
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Namemethyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FN3O3S/c1-24-16(22)15(7-12-25-2)19-17(23)21-10-8-20(9-11-21)14-5-3-13(18)4-6-14/h3-6,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1
InChIKeyCOCCQRPXFJKLKI-HNNXBMFYSA-N
XLogP1.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate 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

methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
methyl 4-methylsulfanyl-2-(morpholine-4-carbonylamino)butanoate
CID 3285258
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
CID 3801358
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
4-(4-fluorophenyl)-N-(2-methoxyethoxymethyl)piperazine-1-carboxamide
CID 108894345

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate (CID 7584210) is methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is COCCQRPXFJKLKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-24-16(22)15(7-12-25-2)19-17(23)21-10-8-20(9-11-21)14-5-3-13(18)4-6-14/h3-6,15H,7-12H2,1-2H3,(H,19,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 369.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).