methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate

C18H27N3O3S — CID 3341859

IUPACmethyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)
InChIKeyCMAJIRGSIIOOPH-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.81
Rot. Bonds7

About methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate

methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3341859) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID3341859
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Namemethyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)
InChIKeyCMAJIRGSIIOOPH-UHFFFAOYSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
CID 3801358
methyl 4-methylsulfanyl-2-(morpholine-4-carbonylamino)butanoate
CID 3285258
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate
CID 3417911
(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
CID 126454167
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate
CID 45371520
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
CID 9089794
methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 73401856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate (CID 3341859) is methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is CMAJIRGSIIOOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23).
What are the key properties of methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 365.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3341859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).