methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate

C21H28N4O2S2 — CID 51819691

IUPACmethyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=S)N1CCN(c2cc(C)c3ccccc3n2)CC1
InChIInChI=1S/C21H28N4O2S2/c1-15-14-19(22-17-7-5-4-6-16(15)17)24-9-11-25(12-10-24)21(28)23-18(8-13-29-3)20(26)27-2/h4-7,14,18H,8-13H2,1-3H3,(H,23,28)/t18-/m1/s1
InChIKeyLYPITUPPHKRVNS-GOSISDBHSA-N
MW432.62 g/mol
LogP2.83
Rot. Bonds6

About methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate (PubChem CID 51819691) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate
PubChem CID51819691
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC Namemethyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=S)N1CCN(c2cc(C)c3ccccc3n2)CC1
InChIInChI=1S/C21H28N4O2S2/c1-15-14-19(22-17-7-5-4-6-16(15)17)24-9-11-25(12-10-24)21(28)23-18(8-13-29-3)20(26)27-2/h4-7,14,18H,8-13H2,1-3H3,(H,23,28)/t18-/m1/s1
InChIKeyLYPITUPPHKRVNS-GOSISDBHSA-N
XLogP2.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate (CID 51819691) is methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=S)N1CCN(c2cc(C)c3ccccc3n2)CC1.
What is the InChIKey of methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LYPITUPPHKRVNS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-15-14-19(22-17-7-5-4-6-16(15)17)24-9-11-25(12-10-24)21(28)23-18(8-13-29-3)20(26)27-2/h4-7,14,18H,8-13H2,1-3H3,(H,23,28)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 432.62 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51819691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).