methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate

C21H26N4O4S — CID 54456522

IUPACmethyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCN(c3ccccc3OC)CC2)c(OC)nc1C
InChIInChI=1S/C21H26N4O4S/c1-14-15(20(26)29-4)13-16(19(22-14)28-3)23-21(30)25-11-9-24(10-12-25)17-7-5-6-8-18(17)27-2/h5-8,13H,9-12H2,1-4H3,(H,23,30)
InChIKeyWYOIAGHILDBXJH-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.71
Rot. Bonds5

About methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate

methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate (PubChem CID 54456522) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
PubChem CID54456522
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Namemethyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC(=S)N2CCN(c3ccccc3OC)CC2)c(OC)nc1C
InChIInChI=1S/C21H26N4O4S/c1-14-15(20(26)29-4)13-16(19(22-14)28-3)23-21(30)25-11-9-24(10-12-25)17-7-5-6-8-18(17)27-2/h5-8,13H,9-12H2,1-4H3,(H,23,30)
InChIKeyWYOIAGHILDBXJH-UHFFFAOYSA-N
XLogP2.71
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
CID 23446298
methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate
CID 22939042
N-(2-methoxy-6-methyl-5-propan-2-yl-3-pyridinyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 18663153
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 18663086
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
CID 54396849
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 55740855
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate (CID 54456522) is methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate is COC(=O)c1cc(NC(=S)N2CCN(c3ccccc3OC)CC2)c(OC)nc1C.
What is the InChIKey of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate?
The InChIKey is WYOIAGHILDBXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-15(20(26)29-4)13-16(19(22-14)28-3)23-21(30)25-11-9-24(10-12-25)17-7-5-6-8-18(17)27-2/h5-8,13H,9-12H2,1-4H3,(H,23,30).
What are the key properties of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate?
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 54456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).