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

C21H26N4O5S — CID 23446298

IUPACmethyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(NSC(=O)N2CCN(c3ccccc3OC)CC2)c(OC)nc1C
InChIInChI=1S/C21H26N4O5S/c1-14-15(20(26)30-4)13-16(19(22-14)29-3)23-31-21(27)25-11-9-24(10-12-25)17-7-5-6-8-18(17)28-2/h5-8,13,23H,9-12H2,1-4H3
InChIKeyXWXOTURZQAHBIM-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.20
Rot. Bonds6

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

methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate (PubChem CID 23446298) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
PubChem CID23446298
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Namemethyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(NSC(=O)N2CCN(c3ccccc3OC)CC2)c(OC)nc1C
InChIInChI=1S/C21H26N4O5S/c1-14-15(20(26)30-4)13-16(19(22-14)29-3)23-31-21(27)25-11-9-24(10-12-25)17-7-5-6-8-18(17)28-2/h5-8,13,23H,9-12H2,1-4H3
InChIKeyXWXOTURZQAHBIM-UHFFFAOYSA-N
XLogP3.20
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
CID 54456522
methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate
CID 23446274
N-(2-methoxy-6-methyl-5-propan-2-yl-3-pyridinyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 18663153
S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
CID 22939045
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 18663086
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 55740855
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51302006
methyl 2-ethyl-6-methoxy-5-[[4-(2-methylsulfanylphenyl)piperazine-1-carbothioyl]amino]pyridine-3-carboxylate
CID 22939042
4-(2-methoxyphenyl)-N-prop-1-en-2-ylpiperazine-1-carboxamide
CID 108910374
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate (CID 23446298) is methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate is COC(=O)c1cc(NSC(=O)N2CCN(c3ccccc3OC)CC2)c(OC)nc1C.
What is the InChIKey of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate?
The InChIKey is XWXOTURZQAHBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-14-15(20(26)30-4)13-16(19(22-14)29-3)23-31-21(27)25-11-9-24(10-12-25)17-7-5-6-8-18(17)28-2/h5-8,13,23H,9-12H2,1-4H3.
What are the key properties of methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate?
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 23446298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).